EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221756 - Metachelin A

ChEBI IDCHEBI:221756
ChEBI NameMetachelin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H78N6O23
Net Charge0
Average Mass1095.160
Monoisotopic Mass1094.51183
SMILESC/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC1=O)CCOC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[N+](C)(C)[O-]
InChIInChI=1S/C47H78N6O23/c1-26(12-18-72-45(67)31(53(4,5)71)11-8-17-52(70)36(58)23-28(3)14-20-74-47-42(64)40(62)38(60)33(25-55)76-47)21-34(56)50(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-51(69)35(57)22-27(2)13-19-73-46-41(63)39(61)37(59)32(24-54)75-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1
InChIKeySVXOUISIUFHSDS-VPWXGSKNSA-N
Species of MetaboliteComponentSourceComments
Metarhizium robertsii (ncbitaxon:568076) - PubMed (24992511)
ChEBI Ontology
Outgoing Relation(s)
Metachelin A (CHEBI:221756) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(2S)-1-[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enoxy]-5-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]-N,N-dimethyl-1-oxopentan-2-amine oxide
Manual XrefsDatabases
78440291ChemSpider