Mrv0541 02241203572D          

 54 53  0  0  1  0            999 V2000
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   17.0263   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1409   -5.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1074   -4.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4526   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3118   -6.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012339

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,36-37H,3-10,12,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

> <INCHI_KEY>
WVTMWTSFRLILBN-BRIYTLMISA-N

> <FORMULA>
C40H70NO10P

> <MOLECULAR_WEIGHT>
755.9583

> <EXACT_MASS>
755.473733977

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
87.25081045452481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
8.934957468899377

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553372

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468033999178438

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
210.50220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetradecanoyloxy)propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012339

> <GENERIC_NAME>
PS(14:0/20:4(5Z,8Z,11Z,14Z))

$$$$