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CHEBI:222074 - Phosphocalyculin A

ChEBI IDCHEBI:222074
ChEBI NamePhosphocalyculin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H82N4O18P2
Net Charge0
Average Mass1089.164
Monoisotopic Mass1088.50994
SMILES[C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C50H82N4O18P2/c1-29(26-51-10)17-15-18-30(2)32(4)23-33(5)42(57)35(7)38(55)24-41(67-14)45-46(71-74(64,65)72-73(61,62)63)49(8,9)50(70-45)25-39(56)34(6)40(69-50)20-16-19-36-27-68-48(53-36)31(3)21-22-52-47(60)44(59)43(58)37(28-66-13)54(11)12/h15-19,23,26-27,31,33-35,37-46,55-59H,20-22,24-25,28H2,1-9,11-14H3,(H,52,60)(H,64,65)(H2,61,62,63)/b17-15+,19-16+,29-26-,30-18+,32-23+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50?/m0/s1
InChIKeyVURQSRZHWNCHNU-CNTALBEGSA-N
Species of MetaboliteComponentSourceComments
Candidatus Entotheonella (ncbitaxon:93171) - PubMed (24974231)
ChEBI Ontology
Outgoing Relation(s)
Phosphocalyculin A (CHEBI:222074) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
[(2R,3R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-3,5-dihydroxy-14-isocyano-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-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] phosphono hydrogen phosphate