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5,6-dehydrotomatine

Go to external page http://purl.obolibrary.org/obo/CHEBI_131494

A steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes.

Term info

Label

5,6-dehydrotomatine

Synonyms
  • (3beta,25S)-spirosol-5-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
database cross reference
Subsets

3_STAR

IUPAC NAME
(3beta,25S)-spirosol-5-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside [ IUPAC ]

charge

0

formula

C50H81NO21

has obo namespace

chebi_ontology

has related synonym

dehydrotomatin

id

CHEBI:131494

inchi

InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

inchikey

BYMOGFTUZUEFHY-SIUCFGLGSA-N

mass

1032.174

monoisotopicmass

1031.53011

smiles

O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]