Mrv0541 02241203522D          

 65 65  0  0  0  0            999 V2000
   11.4420  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1565  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5855  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0144  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0144  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5881  -13.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3026  -13.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0171  -13.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7315  -13.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4460  -13.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1605  -13.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8750  -13.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5841  -12.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012237

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)

> <INCHI_KEY>
PMXMKGYRVPAIJJ-UHFFFAOYSA-N

> <FORMULA>
C50H100NO13P

> <MOLECULAR_WEIGHT>
954.3017

> <EXACT_MASS>
953.693228803

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
117.06072153558185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
10.562048570666668

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.14686002089742

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8429067276140794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.595121438454849

> <JCHEM_POLAR_SURFACE_AREA>
246.69999999999996

> <JCHEM_REFRACTIVITY>
256.5457

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012237

> <GENERIC_NAME>
Inositol-P-ceramide

$$$$