Mrv0541 02241204032D          

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M  END
> <DATABASE_ID>
BMDB0012427

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,42-43H,3-10,15-16,21-22,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t42-,43+/m1/s1

> <INCHI_KEY>
QIELVOPMFCPTPX-RTYIZSBCSA-N

> <FORMULA>
C46H76NO10P

> <MOLECULAR_WEIGHT>
834.0701

> <EXACT_MASS>
833.520684169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
95.3588276543891

> <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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
10.516604488899379

> <ALOGPS_LOGS>
-7.08

> <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>
241.4580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012427

> <GENERIC_NAME>
PS(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

$$$$