5283571
  -OEChem-05302104262D

129128  0     1  0  0  0  0  0999 V2000
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 46127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
38

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E,1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]tetracosanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>,2<I>S</I>,3<I>R</I>)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E,2S,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]tetracosanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E,1S,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]lignoceramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H83NO3/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/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJVVOYPTFQEGPH-AUTSUKAISA-N

> <PUBCHEM_XLOGP3_AA>
17.2

> <PUBCHEM_EXACT_MASS>
649.63729551

> <PUBCHEM_MOLECULAR_FORMULA>
C42H83NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
650.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
649.63729551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
39  1  6
37  4  6

$$$$
