
  Mrv0541 05091314112D          

 73 75  0  0  0  0            999 V2000
    3.4026   29.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2817   24.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425   24.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   28.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   28.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   27.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   27.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   26.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   26.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   25.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   25.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   24.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   23.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   24.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   23.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   24.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   23.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   23.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   23.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   23.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   23.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   23.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   24.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504   24.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   24.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284   24.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1909   23.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519   23.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   24.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118   28.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   25.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5057   30.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9620   31.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8689   29.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7714   23.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   24.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2909   31.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1978   29.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5791   28.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3675   23.7034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0781   31.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1111   30.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   23.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8700   29.9955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4621   24.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2579   32.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   24.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9480   23.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6855   31.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7185   30.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5807   32.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2898   30.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767   22.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   25.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0030   29.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0299   23.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5158   22.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5065   28.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4627   26.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3122   26.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5880   26.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9323   28.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2280   26.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5889   26.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0172   27.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138   25.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0487   29.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570   27.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031   27.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9846   27.3933    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   27.6373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4084   26.4899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9324   24.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
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 73 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB60237

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@@H](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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40-,44-/m1/s1

> <INCHI_KEY>
QHZAQVTVYPHLKK-FKIRUVQISA-N

> <FORMULA>
C45H80N7O17P3S

> <MOLECULAR_WEIGHT>
1116.14

> <EXACT_MASS>
1115.454424395

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
117.4373713681667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(15Z)-tetracos-15-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.10250831851446

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9025255967499666

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206482635950914

> <JCHEM_PKA_STRONGEST_BASIC>
4.936698900482182

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
275.6159000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(15Z)-tetracos-15-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB60237

> <GENERIC_NAME>
Nervonyl CoA

$$$$
