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CHEBI:91725 - [(3S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

ChEBI IDCHEBI:91725
ChEBI Name[(3S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Stars
Last Modified3 March 2016
DownloadsMolfile
FormulaC50H81N4O15P
Net Charge0
Average Mass1009.185
Monoisotopic Mass1008.54360
SMILESCOC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(C=CC[C@H]2OC3(C[C@H](O)[C@H]2C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIInChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45?,46-,50?/m1/s1
InChIKeyFKAWLXNLHHIHLA-GGDZSIDCSA-N
ChEBI Ontology
Outgoing Relation(s)
[(3S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate (CHEBI:91725) is a monoterpenoid (CHEBI:25409)
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