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CHEBI:217013 - Acaulin A

ChEBI IDCHEBI:217013
ChEBI NameAcaulin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H54O19
Net Charge0
Average Mass862.875
Monoisotopic Mass862.32593
SMILESC[C@@H]1OC(=O)[C@@H]([C@@]23C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O[C@@H](C)CC[C@@](O)(C2=O)[C@H]2C(=O)CC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)[C@@H]23)CC(=O)CC[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C42H54O19/c1-20-7-9-26(43)19-27(37(51)59-23(4)28(44)11-14-32(48)56-20)42-36-35(31(47)10-8-21(2)57-33(49)15-12-29(45)24(5)60-38(36)52)41(55,39(42)53)18-17-22(3)58-34(50)16-13-30(46)25(6)61-40(42)54/h11-16,20-25,27-30,35-36,44-46,55H,7-10,17-19H2,1-6H3/b14-11+,15-12+,16-13+/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1
InChIKeyPIKVVAVNSRXTER-GLBGUGPRSA-N
Species of MetaboliteComponentSourceComments
Acaulium (ncbitaxon:1960041) - PubMed (29624065)
ChEBI Ontology
Outgoing Relation(s)
Acaulin A (CHEBI:217013) has functional parent pentacarboxylic acid (CHEBI:35743)
Acaulin A (CHEBI:217013) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,2S,5S,6R,7E,11S,15S,16S,19S,22E,24R,25S)-6,16,24-trihydroxy-1-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-5,11,19,25-tetramethyl-4,10,20,26-tetraoxatricyclo[14.11.1.02,15]octacosa-7,22-diene-3,9,14,21,27,28-hexone
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