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CHEBI:224625 - PA-46101 A

ChEBI IDCHEBI:224625
ChEBI NamePA-46101 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H70O18
Net Charge0
Average Mass983.114
Monoisotopic Mass982.45622
SMILESCC[C@@H]1C[C@@]23OC(=O)C(=C2O)OC(=O)[C@]2(C)[C@H](CCCC[C@]3(C)C=C1C(=O)O)C(C)=C[C@@H]1[C@@H](O[C@@H]3OC(C)[C@H](OC(=O)c4c(C)cccc4OC)[C@H](O[C@H]4C[C@@H](O)[C@@H](OC)[C@@H](C)O4)[C@@H]3O)[C@@H](O)CC[C@H]12
InChIInChI=1S/C52H70O18/c1-10-28-22-52-44(56)43(47(60)70-52)69-49(61)51(7)31(15-11-12-19-50(52,6)23-30(28)45(57)58)25(3)20-29-32(51)17-18-33(53)41(29)68-48-38(55)42(66-36-21-34(54)39(63-9)26(4)64-36)40(27(5)65-48)67-46(59)37-24(2)14-13-16-35(37)62-8/h13-14,16,20,23,26-29,31-34,36,38-42,48,53-56H,10-12,15,17-19,21-22H2,1-9H3,(H,57,58)/t26-,27?,28-,29+,31-,32-,33+,34-,36+,38+,39+,40+,41-,42-,48+,50-,51-,52-/m1/s1
InChIKeyGUUBJNZJQYYEGQ-SXUAXIQQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2387767)
ChEBI Ontology
Outgoing Relation(s)
PA-46101 A (CHEBI:224625) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
(1S,3R,6R,11R,14S,15R,16S,19R,20S)-3-ethyl-16,26-dihydroxy-15-[(2S,3S,4R,5S)-3-hydroxy-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23(26)-triene-4-carboxylic acid