Mrv1572004271600282D          

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   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3460    6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9335    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040848

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,19-17+/t38-,39+/m1/s1

> <INCHI_KEY>
NCKDTPGQKVQFRG-JVYWYGKISA-N

> <FORMULA>
C42H78NO10P

> <MOLECULAR_WEIGHT>
788.057

> <EXACT_MASS>
787.536334714

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.3708007564766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
10.547938112232606

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
217.47100000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(18:2(9Z,12Z)/18:0)

$$$$