Mrv1718006211813252D          

 41 40  0  0  0  0            999 V2000
    3.8783    2.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -4.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    3.0450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7349    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    3.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8783    3.0450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    4.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    3.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    3.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531    3.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    2.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 21 25  1  0  0  0  0
 27 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 26  1  0  0  0  0
 28 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29  1  1  6  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14111

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1

> <INCHI_KEY>
ATGQXSBKTQANOH-UWVGARPKSA-N

> <FORMULA>
C36H71NO4

> <MOLECULAR_WEIGHT>
581.967

> <EXACT_MASS>
581.53830977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.38507409310057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadec-9-enamide

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
10.523681406666666

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447066182856133

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.266689674436645

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0449960788572872

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
176.4932

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadec-9-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14111

> <SECONDARY_ACCESSION_NUMBERS>
DB11258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ceramide NP

> <SYNONYMS>
Cer(t18:0/18:1n-9); Ceramide 3; Ceramide III; Ceramide IIIb; Cytomide IIIa; Cytomide IIIb; N-(9Z-octadecenoyl)-4-hydroxysphinganine; N-(9Z-octadecenoyl)phytosphingosine; N-octadecanoylphytosphingosine; N-oleoylphytosphingosine; N-oloeoyl-4-hydroxysphinganine

> <PRODUCTS>
Anti-Aging Serum; Ato Standard Intensivecream; Ato Standard Premium Mildcream; Cellapy A Repair; Cellapy A Repair Cream; Collagen Boost Cream; Energy Boosting Toner; JNH Ato-Care Super Barried ATO-Serum; Liquid; Moisture Bound; Sonatural Deep Moisture Cerafocus Enhance Ceramide

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