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CHEBI:231118 - hemicalyculin A

ChEBI IDCHEBI:231118
ChEBI Namehemicalyculin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H85N4O12P
Net Charge0
Average Mass989.242
Monoisotopic Mass988.59016
SMILESCOCC(C(O)C(O)C(=O)NCCC(C)c1nc(/C=C/CC2O[C@@]3(CC(O)C2C)OC(C(C)CC(C)C(C)C(C)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)C(OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIInChI=1S/C52H85N4O12P/c1-31(22-24-53)18-16-19-32(2)34(4)26-35(5)38(8)39(9)36(6)27-37(7)47-48(68-69(61,62)63)51(11,12)52(67-47)28-43(57)40(10)44(66-52)21-17-20-41-29-65-50(55-41)33(3)23-25-54-49(60)46(59)45(58)42(30-64-15)56(13)14/h16-20,22,26,29,33,35-40,42-48,57-59H,21,23,25,27-28,30H2,1-15H3,(H,54,60)(H2,61,62,63)/b18-16+,20-17+,31-22-,32-19+,34-26+/t33?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46?,47?,48?,52-/m0/s1
InChIKeyDDLAOQXXRIYRDI-PSAQICNMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
hemicalyculin A (CHEBI:231118) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
[(5S)-2-[(8E,10E,12E,14Z)-15-cyano-4,5,6,7,9,10,14-heptamethylpentadeca-8,10,12,14-tetraen-2-yl]-9-[(E)-3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate