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CHEBI:205750 - (16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid

ChEBI IDCHEBI:205750
ChEBI Name(16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H48N2O6
Net Charge0
Average Mass724.898
Monoisotopic Mass724.35124
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)nc1ccc(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cc14
InChIInChI=1S/C46H48N2O6/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1
InChIKeyNVGWZAXRZYXZCT-IPPPMHIGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces albus (ncbitaxon:1888) - PubMed (23843280)
ChEBI Ontology
Outgoing Relation(s)
(16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid (CHEBI:205750) is a hydroxy steroid (CHEBI:35350)
IUPAC Name 
(16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
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