Mrv0541 02251202232D          

 54 53  0  0  1  0            999 V2000
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   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8999   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3605   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4710   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   14.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1855   14.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   14.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   15.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB028995

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,36-37H,3-13,15,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1

> <INCHI_KEY>
BWQAJZLCZFRDSD-AARKOHAPSA-N

> <FORMULA>
C40H76NO10P

> <MOLECULAR_WEIGHT>
762.0059

> <EXACT_MASS>
761.520684169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
92.117278182919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
10.020722438899272

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
207.15240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028995

> <GENERIC_NAME>
PS(18:0/16:1(9Z))

$$$$