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CHEBI:226073 - Rhabdoplanin C

ChEBI IDCHEBI:226073
ChEBI NameRhabdoplanin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H53N5O7
Net Charge0
Average Mass739.914
Monoisotopic Mass739.39450
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](CC(C)C)C(=O)NCCc3ccccc3)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/26CCC/39C/12=O_4*NCC/3=O]/1/
InChIInChI=1S/C42H53N5O7/c1-26(2)23-34(40(51)43-21-19-29-11-7-6-8-12-29)46-35(24-31-25-47(5)36-14-10-9-13-33(31)36)41(52)44-22-20-30-15-17-32(18-16-30)54-42-39(50)38(49)37(27(3)53-42)45-28(4)48/h6-18,20,22,25-27,34-35,37-39,42,46,49-50H,19,21,23-24H2,1-5H3,(H,43,51)(H,44,52)(H,45,48)/t27-,34-,35+,37+,38+,39-,42+/m1/s1
InChIKeyMFDZMZDWGVCZMH-PISZUOSOSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus bovienii (ncbitaxon:40576) - PubMed (31537063)
ChEBI Ontology
Outgoing Relation(s)
Rhabdoplanin C (CHEBI:226073) 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]-4-methyl-N-(2-phenylethyl)pentanamide