CHEBI:202966 - Petrosifungin 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 Petrosifungin B
ChEBI ID CHEBI:202966
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H45N5O8
Net Charge 0
Average Mass 639.750
Monoisotopic Mass 639.32681
InChI InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)/t20-,23+,24+,25+,26+,27+/m1/s1
InChIKey RQAOOOGBRZTWIS-VUXQNLRASA-N
SMILES O=C1N2[C@H](C(=O)N3[C@H](C(=O)N4[C@@H](CCCC4)C(O[C@@H]([C@@H](C(N[C@H]1C(C)C)=O)NC(=O)C5=CC=C(O)C=C5)C)=O)CCCC3)CCC2
Metabolite of Species Details
Penicillium brevicompactum (NCBI:txid5074) 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 Petrosifungin B (CHEBI:202966) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-hydroxy-N-[(3S,9S,12S,13R,16S,23S)-13-methyl-2,8,11,15,22-pentaoxo-9-propan-2-yl-14-oxa-1,7,10,21-tetrazatetracyclo[21.4.0.03,7.016,21]heptacosan-12-yl]benzamide
Manual Xref Database
10186289 ChemSpider
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