CHEBI:226061 - 3',4'-Epoxymonoanhydrobacterioruberin

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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 3',4'-Epoxymonoanhydrobacterioruberin
ChEBI ID CHEBI:226061
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C50H74O4
Net Charge 0
Average Mass 739.138
Monoisotopic Mass 738.55871
InChI InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1
InChIKey HKXMBXXNJAICIG-TVOYLSQCSA-N
SMILES O1C(/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\C)\C)\C)/C)/C)/C)C1C(C(O)(C)C)CC=C(C)C
Metabolite of Species Details
Halobacterium salinarum (NCBI:txid2242) See: DOI
ChEBI Ontology
Outgoing 3',4'-Epoxymonoanhydrobacterioruberin (CHEBI:226061) is a sesquarterpenoid (CHEBI:51961)
IUPAC Name
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-2,6-dimethylheptane-2,6-diol
Manual Xref Database
78443785 ChemSpider
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