m2021
  Mrv1572012151521042D          

 93 92  0  0  1  0            999 V2000
   28.9801   -8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6987   -5.2740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7374   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6210   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7762   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8926   -6.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4795   -6.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -4.8685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9759   -5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9410   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   -9.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0186   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0574   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1458  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7327  -10.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -9.3528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7090  -10.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3476   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9194   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2053   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4912   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0629   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3488   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5238   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8097   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0956   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2391   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -7.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4641   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7500   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7500   -7.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0358   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3217   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6076   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8935   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0371   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -8.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6288   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9147   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2006   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4865   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7723   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0582   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3441   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6300   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8050   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3768   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6627   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9485   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7173  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032  -11.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1467  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4326  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7185  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 28  1  0  0  0  0
 13 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 61  1  0  0  0  0
 23 80  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 21  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB007011

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC(O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C69H130O19P2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-47-51-66(73)81-57-64(87-68(75)53-61(70)49-45-41-37-19-15-11-7-3)59-85-89(77,78)83-55-63(72)56-84-90(79,80)86-60-65(88-69(76)54-62(71)50-46-42-38-20-16-12-8-4)58-82-67(74)52-48-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,61-65,70-72H,5-26,31-60H2,1-4H3,(H,77,78)(H,79,80)/b29-27-,30-28-/t61?,62?,63?,64-,65-/m1/s1

> <INCHI_KEY>
UOLLWDPGNXVPKH-XULZQHSNSA-N

> <FORMULA>
C69H130O19P2

> <MOLECULAR_WEIGHT>
1325.728

> <EXACT_MASS>
1324.868155962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
155.50044556811912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
18.749376954000002

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043575395627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376131175083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
356.96189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
