CHEBI:214463 - Actinoplanic acid A

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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 Actinoplanic acid A
ChEBI ID CHEBI:214463
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H80O16
Net Charge 0
Average Mass 949.185
Monoisotopic Mass 948.54464
InChI InChI=1S/C51H80O16/c1-9-39(25-36(7)49(59)60)43(52)21-19-38-24-33(4)22-32(3)23-35(6)48(58)34(5)17-20-42(67-47(57)29-41(51(63)64)27-45(55)65-30-38)15-13-11-10-12-14-31(2)16-18-37(8)66-46(56)28-40(50(61)62)26-44(53)54/h12,14,23-24,31,33-37,39-42,48,58H,9-11,13,15-22,25-30H2,1-8H3,(H,53,54)(H,59,60)(H,61,62)(H,63,64)/b14-12+,32-23+,38-24-
InChIKey ZJCPEIGQYKMZFE-PXQKRTIOSA-N
SMILES O=C1OC(CCC(C(O)C(C=C(CC(C=C(COC(CC(C1)C(=O)O)=O)CCC(=O)C(CC(C(=O)O)C)CC)C)C)C)C)CCCC/C=C/C(CCC(OC(=O)CC(C(=O)O)CC(=O)O)C)C
Metabolite of Species Details
Actinoplanes (NCBI:txid1865) See: DOI
ChEBI Ontology
Outgoing Actinoplanic acid A (CHEBI:214463) is a macrolide (CHEBI:25106)
IUPAC Name
2-[2-[(E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxoheptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy-2-oxoethyl]butanedioic acid
Manual Xref Database
10290501 ChemSpider
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