CHEBI:172758 - Hericene B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Hericene B
ChEBI ID CHEBI:172758
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H58O5
Net Charge 0
Average Mass 582.866
Monoisotopic Mass 582.42842
InChI InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13-,31-25+
InChIKey UJSYMVCGDZCLIO-LTBKHPPLSA-N
SMILES O(C(=O)CCCCCCC/C=C\CCCCCCCC)CC=1C(=C(O)C(C\C=C(\CCC=C(C)C)/C)=C(OC)C1)C=O
Metabolite of Species Details
Hericium erinaceus (NCBI:txid91752) See: DOI
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Hericene B (CHEBI:172758) is a monoterpenoid (CHEBI:25409)
IUPAC Names
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl (Z)-octadec-9-enoate
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (E)-octadec-9-enoate
Manual Xrefs Databases
78435581 ChemSpider
78435964 ChemSpider
View more database links