Mrv0541 02241201542D          

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   17.7581   -4.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00619

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1

> <INCHI_KEY>
BPLYVSYSBPLDOA-WVILEFPPSA-N

> <FORMULA>
C42H85NO3

> <MOLECULAR_WEIGHT>
652.1292

> <EXACT_MASS>
651.652945591

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.90762617833275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
14.627918660333336

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.033682907246806226

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
201.6211

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C24DH cer

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00619

> <GENERIC_NAME>
N-tetracosanoylsphinganine

> <SYNONYMS>
C24DH Cer; Cer(d18:0/24:0); ceramide-1 (sphinganine:N-C24:0); N-(tetracosanoyl)-sphinganine

$$$$