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CHEBI:185035 - 64161-91-7

ChEBI IDCHEBI:185035
ChEBI Name64161-91-7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H37NO12
Net Charge0
Average Mass711.720
Monoisotopic Mass711.23158
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3OC1CC(N)C(O)C(C)O1
InChIInChI=1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18?,24?,26-,29?,34?,39-/m0/s1
InChIKeyGYCQOHQXGJAWAC-XFZKEZEPSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
64161-91-7 (CHEBI:185035) is a anthracycline (CHEBI:48120)
IUPAC Name 
[2-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
Manual XrefsDatabases
32750022ChemSpider
HMDB0060787HMDB