m1169
  Mrv1572012151520072D          

 52 52  0  0  1  0            999 V2000
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   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3142   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8860   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003971

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H70NO11P/c1-3-5-7-9-10-11-12-15-19-23-32(39)26-36(41)46-27-33(28-47-50(44,45)48-29-34(38)37(42)43)49-35(40)24-20-16-13-14-18-22-31-25-30(31)21-17-8-6-4-2/h30-34,39H,3-29,38H2,1-2H3,(H,42,43)(H,44,45)/t30?,31?,32?,33-,34+/m1/s1

> <INCHI_KEY>
VQPQGBQOYFAXMP-GQGXALGXSA-N

> <FORMULA>
C37H70NO11P

> <MOLECULAR_WEIGHT>
735.937

> <EXACT_MASS>
735.468649076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.50128786847547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
7.039301993591217

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015638225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991090863

> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434428583

> <JCHEM_POLAR_SURFACE_AREA>
191.91

> <JCHEM_REFRACTIVITY>
191.84130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
