CHEBI:222172 - Grincamycin T

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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 Grincamycin T
ChEBI ID CHEBI:222172
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H66O19
Net Charge 0
Average Mass 959.048
Monoisotopic Mass 958.41983
InChI InChI=1S/C49H66O19/c1-21-29(50)9-13-37(61-21)65-33-11-15-39(63-23(33)3)67-48-25(5)60-35(18-32(48)53)27-7-8-28-41(45(27)57)47(59)42-31(52)17-26(44(56)43(42)46(28)58)19-49(6,20-36(54)55)68-40-16-12-34(24(4)64-40)66-38-14-10-30(51)22(2)62-38/h7-8,17,21-25,29-30,32-35,37-40,48,50-53,56-57H,9-16,18-20H2,1-6H3,(H,54,55)/t21-,22-,23-,24-,25+,29-,30-,32+,33-,34-,35+,37-,38-,39-,40-,48+,49+/m0/s1
InChIKey YLHBIFYZCBPPDG-BERQBBCUSA-N
SMILES O=C1C2=C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)[C@@H](C4)O)C)C(O)=C(C[C@@](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](O)CC8)C)CC7)C)(CC(=O)O)C)C=C2O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Grincamycin T (CHEBI:222172) is a diterpenoid (CHEBI:23849)
IUPAC Name
(3R)-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-4-[1,4,5-trihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]butanoic acid