CHEBI:200816 - Sporulene B

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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 Sporulene B
ChEBI ID CHEBI:200816
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H54
Net Charge 0
Average Mass 474.817
Monoisotopic Mass 474.42255
InChI InChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,14-15,25,28-31H,3,9,12-13,16-23H2,1-2,4-8H3/t25-,28+,29+,30-,31-,33-,34+,35+/m1/s1
InChIKey ZRZKSUXNULZPHV-ATJBQKKCSA-N
SMILES C1(=CC=C(C)C=C1)[C@@H](CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
ChEBI Ontology
Outgoing Sporulene B (CHEBI:200816) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name
(1S,4aR,4bR,6aS,10aS,10bR,12aR)-4b,7,7,10a,12a-pentamethyl-2-methylidene-1-[(3R)-3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysene
Manual Xref Database
78436679 ChemSpider
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