Mrv0541 02111413232D          

 25 29  0  0  0  0            999 V2000
    0.3060  -16.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638  -16.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233  -16.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179  -15.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6531  -15.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007  -16.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620  -17.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197  -17.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5232  -17.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747  -17.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574  -17.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592  -16.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406  -17.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934  -17.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928  -16.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875  -16.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591  -16.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203  -16.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487  -15.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162  -15.0449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3683  -15.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952  -14.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998  -13.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945  -14.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  1  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  2 13  1  6  0  0  0
  5  4  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  2  0  0  0  0
  9 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  8 21  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <ID>
CHEBI:16425

> <NAME>
16-epivellosimine

> <DEFINITION>
An indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11329; CHEBI:765

> <SYNONYM>
16-epivellosimine; 16-Epivellosimine

> <IUPAC_NAME>
16-episarpagan-17-al

> <FORMULA>
C19H20N2O

> <MASS>
292.37490

> <MONOISOTOPIC_MASS>
292.15756

> <CHARGE>
0

> <SMILES>
C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O

> <INCHI>
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

> <INCHIKEY>
MHASSCPGKAMILD-MIOJWWSHSA-N

> <REAXYS_REGISTRY_NUMBER>
6894765

> <KEGG_COMPOUND_ACCESSION>
C11633

> <METACYC_ACCESSION>
16-EPIVELLOSIMINE

> <PDBECHEM_ACCESSION>
EVS

> <PUBMED_CITATION>
17404987; 20392128

$$$$