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CHEBI:224602 - Pneumocandin B2

ChEBI IDCHEBI:224602
ChEBI NamePneumocandin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H80N8O15
Net Charge0
Average Mass1033.231
Monoisotopic Mass1032.57431
SMILESCC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1CCCNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyCAUDURDUCQQHDE-GHMALVTLSA-N
Species of MetaboliteComponentSourceComments
Glarea lozoyensis (ncbitaxon:101852) - PubMed (1490876)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pneumocandin B2 (CHEBI:224602) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-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]-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 XrefsDatabases
78436180ChemSpider