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CHEBI:221759 - Calyculinamide A

ChEBI IDCHEBI:221759
ChEBI NameCalyculinamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H83N4O16P
Net Charge0
Average Mass1027.200
Monoisotopic Mass1026.55417
SMILESCOC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C(N)=O)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIInChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/b16-14+,18-15+,28-22+,29-17+,31-23+/t30-,32+,33-,34-,36-,37-,38+,39-,40-,42+,43-,44-,45+,46-,50+/m0/s1
InChIKeyGTJWBKWRZBNEEQ-NVWSLSKVSA-N
ChEBI Ontology
Outgoing Relation(s)
Calyculinamide A (CHEBI:221759) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-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] dihydrogen phosphate
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