Mrv0541 02251206232D          

 54 53  0  0  1  0            999 V2000
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    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8533   11.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   10.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   12.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5703   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB029004

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO10P/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/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1

> <INCHI_KEY>
JSCZUPSIMWRJHP-AARKOHAPSA-N

> <FORMULA>
C40H74NO10P

> <MOLECULAR_WEIGHT>
759.99

> <EXACT_MASS>
759.505034105

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
90.73682317923127

> <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-(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
9.658800782232605

> <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>
208.26900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029004

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

$$$$