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grayanotoxin I

Go to external page http://purl.obolibrary.org/obo/CHEBI_5542

A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups.

Term info

Label

grayanotoxin I

Synonyms
  • (14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate
  • Grayanotoxin I
database cross reference
Subsets

3_STAR

IUPAC NAME
(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate [ IUPAC ]

charge

0

formula

C22H36O7

has obo namespace

chebi_ontology

has related synonym

grayanotoxane-3,5,6,10,14,16-hexol 14-acetate, (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate, asebotoxin, acetylandromedol, rhodotoxin, andromedotoxin

id

CHEBI:5542

inchi

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

inchikey

NXCYBYJXCJWMRY-VGBBEZPXSA-N

mass

412.51704

monoisotopicmass

412.24610

smiles

[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O