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CHEBI:200558 - Pneumocandin D0

ChEBI IDCHEBI:200558
ChEBI NamePneumocandin D0
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H80N8O18
Net Charge0
Average Mass1081.228
Monoisotopic Mass1080.55906
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=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/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,29-,30-,31+,32-,33-,34+,37+,38+,39+,40+,41+,42+,43+,46-/m1/s1
InChIKeyQDHVQAJPCGRBRI-KUHHGTECSA-N
Species of MetaboliteComponentSourceComments
Zalerion (ncbitaxon:42464) - PubMed (8071120)
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 D0 (CHEBI:200558) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-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
8278186ChemSpider