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CHEBI:226063 - Rhabdoplanin A

ChEBI IDCHEBI:226063
ChEBI NameRhabdoplanin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H51N5O7
Net Charge0
Average Mass773.931
Monoisotopic Mass773.37885
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](Cc3ccccc3)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^RC(CCCCCC$28)/26CNCC(CCCCCC$38)/34=O/12=O_4*NCC/3=O]/1/
InChIInChI=1S/C45H51N5O7/c1-29-40(48-30(2)51)41(52)42(53)45(56-29)57-35-20-18-32(19-21-35)23-25-47-44(55)38(27-34-28-50(3)39-17-11-10-16-36(34)39)49-37(26-33-14-8-5-9-15-33)43(54)46-24-22-31-12-6-4-7-13-31/h4-21,23,25,28-29,37-38,40-42,45,49,52-53H,22,24,26-27H2,1-3H3,(H,46,54)(H,47,55)(H,48,51)/t29-,37-,38+,40+,41+,42-,45+/m1/s1
InChIKeyCZCBGVSDAAGXFI-GYHVRWMKSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus bovienii (ncbitaxon:40576) - PubMed (31537063)
ChEBI Ontology
Outgoing Relation(s)
Rhabdoplanin A (CHEBI:226063) 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-phenyl-N-(2-phenylethyl)propanamide