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CHEBI:200634 - Trioxacarcin D

ChEBI IDCHEBI:200634
ChEBI NameTrioxacarcin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H50O19
Net Charge0
Average Mass834.821
Monoisotopic Mass834.29463
SMILESCOc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3(C(OC)OC)O[C@@H]1[C@@](OC1CC(O)C(O)(C(C)=O)C(C)O1)(O4)[C@@]31CO1)C(=O)[C@@H](O)C[C@@H]2OC1CC(C)(O)C(O)C(C)O1
InChIInChI=1S/C40H50O19/c1-14-9-18-25(29(45)27-26(30(18)49-6)20(10-19(42)28(27)44)55-23-12-36(5,47)33(46)15(2)53-23)31-24(14)32-34-39(57-31,37(13-52-37)40(58-32,59-34)35(50-7)51-8)56-22-11-21(43)38(48,16(3)41)17(4)54-22/h9,15,17,19-23,32-35,42-43,45-48H,10-13H2,1-8H3/t15?,17?,19-,20-,21?,22?,23?,32-,33?,34-,36?,37-,38?,39+,40-/m0/s1
InChIKeyOIAMNLQWYUHUAN-YXUVVMLLSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (15745111)
ChEBI Ontology
Outgoing Relation(s)
Trioxacarcin D (CHEBI:200634) is a 1-hydroxy steroid (CHEBI:71017)
IUPAC Name 
(1S,8S,10S,17S,18S,19R,21S)-17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-8-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methylspiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-11-one
Manual XrefsDatabases
78445070ChemSpider