CHEBI:216305 - Hirsutatin A

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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 A
ChEBI ID CHEBI:216305
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H52N4O10
Net Charge 0
Average Mass 676.808
Monoisotopic Mass 676.36834
InChI InChI=1S/C34H52N4O10/c1-18(2)14-25-29(41)37-27(21(7)40)31(43)36-24(17-39)33(45)48-28(20(5)6)34(46)47-26(15-19(3)4)30(42)35-23(32(44)38(25)8)16-22-12-10-9-11-13-22/h9-13,18-21,23-28,39-40H,14-17H2,1-8H3,(H,35,42)(H,36,43)(H,37,41)/t21-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKey IKUBGKAJYBJGOR-CVSBKWFLSA-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=CC=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 A (CHEBI:216305) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-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
9882084 ChemSpider
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