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CHEBI:226078 - Rhabdoplanin D

ChEBI IDCHEBI:226078
ChEBI NameRhabdoplanin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H53N5O7
Net Charge0
Average Mass739.914
Monoisotopic Mass739.39450
SMILESCC[C@H](C)[C@@H](N[C@@H](Cc1cn(C)c2ccccc12)C(=O)NC=Cc1ccc(O[C@@H]2O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]2O)cc1)C(=O)NCCc1ccccc1
WURCSWURCS=2.0/1,1,0/[a2112m-1b_1-5_1*O(CCCCCC$3/6)C=^XCNCC^SC(CCCCCCC$16/17NC$15/22)C/13NC^RCNCC(CCCCCC$31)/27=O/26C^SCC/38C/12=O_4*NCC/3=O]/1/
InChIInChI=1S/C42H53N5O7/c1-6-26(2)36(41(52)44-23-20-29-12-8-7-9-13-29)46-34(24-31-25-47(5)35-15-11-10-14-33(31)35)40(51)43-22-21-30-16-18-32(19-17-30)54-42-39(50)38(49)37(27(3)53-42)45-28(4)48/h7-19,21-22,25-27,34,36-39,42,46,49-50H,6,20,23-24H2,1-5H3,(H,43,51)(H,44,52)(H,45,48)/t26-,27+,34-,36+,37-,38-,39+,42-/m0/s1
InChIKeyXZYOJSGYAMLYFM-OGCPDWBLSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus bovienii (ncbitaxon:40576) - PubMed (31537063)
ChEBI Ontology
Outgoing Relation(s)
Rhabdoplanin D (CHEBI:226078) is a hexose (CHEBI:18133)
IUPAC Name 
(2R,3S)-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)pentanamide