CHEBI:217416 - Pneumocandin A2

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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 Pneumocandin A2
ChEBI ID CHEBI:217416
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H82N8O15
Net Charge 0
Average Mass 1047.258
Monoisotopic Mass 1046.58996
InChI InChI=1S/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27-,28+,29-,30+,33+,34+,35-,36+,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey RTMQLLLPNLXDSP-YHZXBQRISA-N
SMILES O=C1N2[C@H](C(=O)NCCC[C@@H](NC(=O)CCCCCCCC[C@H](C[C@H](CC)C)C)C(=O)N[C@H](C(N3[C@H](C(N[C@H](C(N[C@H]1[C@H](O)CC(=O)N)=O)[C@H](O)[C@@H](O)C4=CC=C(O)C=C4)=O)C[C@@H](O)C3)=O)[C@H](O)C)[C@@H](O)[C@H](C2)C
Metabolite of Species Details
Glarea lozoyensis (NCBI:txid101852) 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 Pneumocandin A2 (CHEBI:217416) is a cyclic peptide (CHEBI:23449)
IUPAC Name
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Manual Xref Database
78436174 ChemSpider
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