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CHEBI:225988 - Sekgranaticin

ChEBI IDCHEBI:225988
ChEBI NameSekgranaticin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H32O15
Net Charge0
Average Mass728.659
Monoisotopic Mass728.17412
SMILESCc1cc(=O)c2c(Cc3cc4c(c(=O)o3)[C@]35C(=O)c6c(O)c7c(c(O)c6C(=O)[C@@H]3[C@H](O4)[C@H](CC(=O)O)O[C@H]5C)[C@H]3C[C@@H](O)[C@]7(O)[C@@H](C)O3)cccc2o1
InChIInChI=1S/C38H32O15/c1-12-7-17(39)24-15(5-4-6-18(24)49-12)8-16-9-20-28(36(47)52-16)37-13(2)50-21(11-23(41)42)34(53-20)30(37)32(44)26-27(35(37)46)33(45)29-25(31(26)43)19-10-22(40)38(29,48)14(3)51-19/h4-7,9,13-14,19,21-22,30,34,40,43,45,48H,8,10-11H2,1-3H3,(H,41,42)/t13-,14+,19+,21-,22+,30+,34+,37-,38+/m0/s1
InChIKeyRJKXHQMRQWUZOP-PWPKWFQPSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31273973)
ChEBI Ontology
Outgoing Relation(s)
Sekgranaticin (CHEBI:225988) is a anthraquinone (CHEBI:22580)
IUPAC Name 
2-[(1R,6S,7R,9R,14S,15S,23S,25S,27R)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.26,9.01,14.03,12.05,10.017,22]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid