Mrv0541 02111413222D          

 25 29  0  0  0  0            999 V2000
    8.0207   -8.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -9.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5892   -8.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931   -7.9545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3574   -7.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -8.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -9.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -9.7636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1108   -9.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698   -9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862   -9.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969   -8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -9.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -9.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702   -8.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -8.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -9.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -7.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -7.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1643   -7.2847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9907   -7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791   -6.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   -6.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4089   -8.0016    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  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  1  0  0  0
 22 25  1  0  0  0  0
M  END
> <ID>
CHEBI:18057

> <NAME>
vellosimine

> <DEFINITION>
An indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9942; CHEBI:15305; CHEBI:58362; CHEBI:57765

> <SYNONYM>
Vellosimine; vellosimine; (+)-vellosimine

> <IUPAC_NAME>
sarpagan-17-al

> <FORMULA>
C19H20N2O; 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-VICVVEARSA-N

> <CAS_REGISTRY_NUMBER>
6874-98-2

> <REAXYS_REGISTRY_NUMBER>
6894764

> <CHEMIDPLUS>
6874-98-2

> <KEGG_COMPOUND_ACCESSION>
C11634

> <METACYC_ACCESSION>
VELLOSIMINE

> <PDBECHEM_ACCESSION>
EVS

> <PUBMED_CITATION>
10891229; 14510528; 20392128

$$$$