
  Mrv0541 02231219492D          

 66 68  0  0  1  0            999 V2000
   24.3225   -7.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   -7.2448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6197   -8.2675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0410   -8.1207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -7.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347   -9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -8.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984   -6.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -6.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879   -7.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1034   -8.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7942   -8.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359   -7.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779   -7.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041   -8.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5818   -8.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521   -7.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1605   -8.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   -7.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872  -10.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872  -12.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -10.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -11.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -13.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   -8.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2328   -8.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7457   -8.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2597   -9.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5299   -8.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7434   -9.9769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1982   -8.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686  -11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065  -11.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2155   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4624   -7.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5524   -7.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8786   -9.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0081   -6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7612   -7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3398   -7.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295   -6.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5867   -7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1826   -7.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9184   -7.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8509   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1653   -7.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6369   -8.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6040   -7.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4970   -7.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.2722   -6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7439   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0254   -6.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0583   -8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8114   -8.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6937   -6.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0756   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4797   -7.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6542   -8.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9011   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 65  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
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  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 14 41  1  0  0  0  0
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 33 23  1  1  0  0  0
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M  END
> <DATABASE_ID>
HMDB03932

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32?,36+/m0/s1

> <INCHI_KEY>
DEHLMTDDPWDRDR-QQOJFMBSSA-N

> <FORMULA>
C37H66N7O18P3S

> <MOLECULAR_WEIGHT>
1021.942

> <EXACT_MASS>
1021.339788569

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.09138830997983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-1.7260934449663548

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
238.16340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03932

> <GENERIC_NAME>
(S)-3-Hydroxyhexadecanoyl-CoA

> <SYNONYMS>
(S)-3-hydroxyhexadecanoyl-coenzyme A; (S)-3-hydroxypalmitoyl-coenzyme A; b-Hydroxypalmitoyl-CoA; b-Hydroxypalmitoyl-Coenzyme A; beta-Hydroxypalmitoyl-CoA; beta-Hydroxypalmitoyl-Coenzyme A; DL-3-Hydroxyhexadecanoyl-S-coenzyme A; DL-3-Hydroxyhexadecanoyl-SCoA; DL-3-Hydroxyhexadecanoyl-SCoenzyme A; S-(3-Hydroxyhexadecanoate; S-(3-Hydroxyhexadecanoate)coenzyme A; S-(3-Hydroxyhexadecanoic acid; S-DL-3-hydroxyhexadecanoate; S-DL-3-hydroxyhexadecanoic acid

$$$$
