Mrv1652305221921132D          

 48 47  0  0  1  0            999 V2000
    3.8526   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  4  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  4  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 40 43  1  1  0  0  0
 43 42  2  0  0  0  0
 44 39  1  0  0  0  0
 41 45  1  6  0  0  0
 42 46  1  4  0  0  0
 40 47  1  1  0  0  0
 41 48  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023540

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO3/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/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1

> <INCHI_KEY>
VJSBNBBOSZJDKB-WVILEFPPSA-N

> <FORMULA>
C42H81NO3

> <MOLECULAR_WEIGHT>
648.0974

> <EXACT_MASS>
647.621645463

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.75000295317905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
14.879586934000002

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
204.22200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023540

> <GENERIC_NAME>
Ceramide (d18:1/24:1(15Z))

$$$$