CHEBI:31049 - 100-2

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 100-2
ChEBI ID CHEBI:31049
Stars This entity has been manually annotated by a third party.
Supplier Information ZINC000025759825
Download Molfile XML SDF
Formula C31H36O12
Net Charge 0
Average Mass 600.612
Monoisotopic Mass 600.22068
InChI InChI=1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1
InChIKey KTRHQPOPFOJYBM-RKMMAMRYSA-N
SMILES C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O
ChEBI Ontology
Outgoing 100-2 (CHEBI:31049) is a anthraquinone (CHEBI:22580)
100-2 (CHEBI:31049) is a glycoside (CHEBI:24400)
Synonym Source
100-2 KEGG COMPOUND
Manual Xref Database
C12408 KEGG COMPOUND
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Last Modified
28 July 2014