CHEBI:185035 - 64161-91-7

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 64161-91-7
ChEBI ID CHEBI:185035
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H37NO12
Net Charge 0
Average Mass 711.720
Monoisotopic Mass 711.23158
InChI InChI=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
InChIKey GYCQOHQXGJAWAC-XFZKEZEPSA-N
SMILES O([C@H]1C[C@@](O)(CC2=C1C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C(OC)=CC=C4)C(=O)COC(=O)CC=5C=6C(C=CC5)=CC=CC6)C7OC(C(O)C(N)C7)C
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via anthracycline )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
32750022 ChemSpider
HMDB0060787 HMDB
View more database links