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CHEBI:226069 - Rhabdoplanin B

ChEBI IDCHEBI:226069
ChEBI NameRhabdoplanin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H51N5O7
Net Charge0
Average Mass725.887
Monoisotopic Mass725.37885
SMILESCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc(C=CNC(=O)[C@H](Cc3cn(C)c4ccccc34)N[C@@H](C(=O)NCCc3ccccc3)C(C)C)cc2)O[C@@H]1C
WURCSWURCS=2.0/1,1,0/[a2112m-1b_1-5_1*O(CCCCCC$3/6)C=^XCNCC^SC(CCCNC$15/17CCCC$16/18)C/13NC^RCNCC(CCCCCC$31)/27=O/26CC/38C/12=O_4*NCC/3=O]/1/
InChIInChI=1S/C41H51N5O7/c1-25(2)35(40(51)43-22-19-28-11-7-6-8-12-28)45-33(23-30-24-46(5)34-14-10-9-13-32(30)34)39(50)42-21-20-29-15-17-31(18-16-29)53-41-38(49)37(48)36(26(3)52-41)44-27(4)47/h6-18,20-21,24-26,33,35-38,41,45,48-49H,19,22-23H2,1-5H3,(H,42,50)(H,43,51)(H,44,47)/t26-,33+,35-,36+,37+,38-,41+/m1/s1
InChIKeyKBAWYIMAUNXSBU-UHZHRCLLSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus bovienii (ncbitaxon:40576) - PubMed (31537063)
ChEBI Ontology
Outgoing Relation(s)
Rhabdoplanin B (CHEBI:226069) is a hexose (CHEBI:18133)
IUPAC Name 
(2R)-2-[[(2S)-1-[2-[4-[(2S,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenylamino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-N-(2-phenylethyl)butanamide