CHEBI:227663 - Sioxanthin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sioxanthin
ChEBI ID CHEBI:227663
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H60O7
Net Charge 0
Average Mass 712.968
Monoisotopic Mass 712.43390
InChI InChI=1S/C45H60O7/c1-31(18-12-10-11-13-25-40(47)45(8,9)52-44-43(50)42(49)41(48)39(30-46)51-44)21-16-22-32(2)19-14-15-20-33(3)23-17-24-34(4)26-29-38-36(6)28-27-35(5)37(38)7/h10-29,39-44,46-50H,30H2,1-9H3/b11-10+,15-14+,18-12+,22-16+,23-17+,25-13+,29-26+,31-21+,32-19+,33-20+,34-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKey PWQGBBFDEMPNKU-BOCXIVQLSA-N
SMILES O1[C@@H](OC([C@@H](O)/C=C/C=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=CC=C2C)C)C)\C)\C)/C)/C)(C)C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Metabolite of Species Details
Salinisporaspecies (NCBI:txid1979206) See: PubMed
ChEBI Ontology
Outgoing Sioxanthin (CHEBI:227663) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol
Manual Xref Database
44210964 ChemSpider
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