CHEBI:226885 - Phosphocalyculin C

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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 Phosphocalyculin C
ChEBI ID CHEBI:226885
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H84N4O18P2
Net Charge 0
Average Mass 1103.191
Monoisotopic Mass 1102.52559
InChI InChI=1S/C51H84N4O18P2/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(68-14)46-47(72-75(65,66)73-74(62,63)64)50(9,10)51(71-46)26-40(57)35(7)41(70-51)20-16-19-37-27-69-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-67-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H,65,66)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51?/m1/s1
InChIKey AMNVCMCQDOSOJU-MLBPBOJASA-N
SMILES P(=O)(OP(=O)(O)O)(O[C@@H]1C(C2(O[C@H]([C@@H](C)[C@@H](C2)O)C/C=C/C=3N=C([C@H](C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N(C)C)COC)C)C)OC3)O[C@@H]1[C@@H](OC)C[C@H](O)[C@@H]([C@H](O)[C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)C)(C)C)O
Metabolite of Species Details
Candidatus Entotheonella (NCBI:txid93171) See: PubMed
ChEBI Ontology
Outgoing Phosphocalyculin C (CHEBI:226885) is a monoterpenoid (CHEBI:25409)
IUPAC Name
[(2R,3R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] phosphono hydrogen phosphate
Manual Xref Database
34981746 ChemSpider
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