CHEBI:199941 - Hirsutatin 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 Hirsutatin B
ChEBI ID CHEBI:199941
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H54N4O11
Net Charge 0
Average Mass 706.834
Monoisotopic Mass 706.37891
InChI InChI=1S/C35H54N4O11/c1-18(2)14-26-30(42)38-28(21(7)41)32(44)37-25(17-40)34(46)50-29(20(5)6)35(47)49-27(15-19(3)4)31(43)36-24(33(45)39(26)8)16-22-10-12-23(48-9)13-11-22/h10-13,18-21,24-29,40-41H,14-17H2,1-9H3,(H,36,43)(H,37,44)(H,38,42)/t21-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKey ZYONQIAFAWQOOQ-AKFJUFKASA-N
SMILES O=C1O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(N[C@H](C(O[C@H]1C(C)C)=O)CO)=O)[C@H](O)C)CC(C)C)C)CC2=CC=C(OC)C=C2)CC(C)C
Metabolite of Species Details
Hirsutella (NCBI:txid42367) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Hirsutatin B (CHEBI:199941) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-3-propan-2-yl-1,4-dioxa-7,10,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
Manual Xref Database
9796534 ChemSpider
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