CHEBI:205254 - Hexacyclinic acid

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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 Hexacyclinic acid
ChEBI ID CHEBI:205254
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H34O9
Net Charge 0
Average Mass 490.549
Monoisotopic Mass 490.22028
InChI InChI=1S/C26H34O9/c1-9-21(28)18-14(22(9)33-11(3)27)7-13(23(29)30)12-8-15-19(17(12)18)20-24(31)34-16-5-6-25(15,4)35-26(20,32)10(16)2/h7,9-10,12,14-22,28,32H,5-6,8H2,1-4H3,(H,29,30)/t9-,10-,12-,14+,15-,16-,17+,18+,19-,20+,21-,22+,25-,26-/m1/s1
InChIKey OTGHTIDLDTWPFJ-ROQUJFDLSA-N
SMILES O=C1O[C@H]2[C@@H](C)[C@@]3([C@H]1[C@H]4[C@@H]5[C@H]6[C@H](O)[C@@H](C)[C@@H]([C@H]6C=C([C@H]5C[C@H]4[C@@](O3)(C)CC2)C(=O)O)OC(=O)C)O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Hexacyclinic acid (CHEBI:205254) is a prostanoid (CHEBI:26347)
IUPAC Name
(1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-acetyloxy-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docos-5-ene-5-carboxylic acid
Manual Xref Database
8800281 ChemSpider
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