CHEBI:9629 - tomatidine

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ChEBI Name tomatidine
ChEBI ID CHEBI:9629
Definition A 3β-hydroxy steroid resulting from the substitution of the 3β-hydrogen of tomatidane by a hydroxy group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H45NO2
Net Charge 0
Average Mass 415.65174
Monoisotopic Mass 415.34503
InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-N
SMILES [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2
ChEBI Ontology
Outgoing tomatidine (CHEBI:9629) has parent hydride tomatidane (CHEBI:36196)
tomatidine (CHEBI:9629) is a 3β-hydroxy steroid (CHEBI:36836)
tomatidine (CHEBI:9629) is a azaspiro compound (CHEBI:35624)
tomatidine (CHEBI:9629) is a oxaspiro compound (CHEBI:37948)
tomatidine (CHEBI:9629) is conjugate base of tomatidine(1+) (CHEBI:166999)
Incoming tomatidine 3-O-β-D-glucopyranoside(1+) (CHEBI:166998) has functional parent tomatidine (CHEBI:9629)
tomatine (CHEBI:9630) has functional parent tomatidine (CHEBI:9629)
tomatidine(1+) (CHEBI:166999) is conjugate acid of tomatidine (CHEBI:9629)
IUPAC Name
(22S,25S)-5α-spirosolan-3β-ol
Synonyms Sources
(3β,5α,22β,25S)-spirosolan-3-ol NIST Chemistry WebBook
5α-tomatidan-3β-ol NIST Chemistry WebBook
Tomatidin ChemIDplus
Tomatidine KEGG COMPOUND
Manual Xrefs Databases
C00002267 KNApSAcK
C10826 KEGG COMPOUND
US2770618 Patent
View more database links
Registry Numbers Types Sources
77-59-8 CAS Registry Number KEGG COMPOUND
77-59-8 CAS Registry Number ChemIDplus
77-59-8 CAS Registry Number NIST Chemistry WebBook
91747 Reaxys Registry Number Reaxys
91747 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
18544347 PubMed citation Europe PMC
21357296 PubMed citation Europe PMC
5704163 PubMed citation Europe PMC
6056488 PubMed citation Europe PMC
Last Modified
04 December 2020