Mrv0541 08131209232D          

 55 55  0  0  0  0            999 V2000
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   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000903

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)CC([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26?,27?,28-,31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
HEHQDWUWJVPREQ-JIMHHRIFSA-N

> <FORMULA>
C34H66NO12P

> <MOLECULAR_WEIGHT>
711.8611

> <EXACT_MASS>
711.432263093

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7701749974221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]tetradecanimidic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.829615668640687

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.0230180338613355

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8312749302199647

> <JCHEM_PKA_STRONGEST_BASIC>
1.6022329865589593

> <JCHEM_POLAR_SURFACE_AREA>
215.79999999999995

> <JCHEM_REFRACTIVITY>
181.07760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]tetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20054

> <GENERIC_NAME>
2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate

$$$$