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CHEBI:227304 - Ralstonin C

ChEBI IDCHEBI:227304
ChEBI NameRalstonin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H100N12O19
Net Charge0
Average Mass1317.547
Monoisotopic Mass1316.72277
SMILESC=C1NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](N)CCCCCCCCC/C=C\CCCCCC)[C@@H](C)O)[C@@H](O)c2ccc(O)cc2)CCOC(=O)CCNC(=O)[C@@H](C)NC(=O)CNC1=O
InChIInChI=1S/C62H100N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(63)53(83)62(92)73-50(39(6)77)60(90)74-51(52(82)40-23-25-41(78)26-24-40)61(91)71-45(35-76)58(88)70-43(28-31-75)56(86)66-34-47(80)69-44-29-32-93-48(81)27-30-64-54(84)37(4)67-46(79)33-65-55(85)38(5)68-59(89)49(36(2)3)72-57(44)87/h12-13,23-26,36-37,39,42-45,49-53,75-78,82-83H,5,7-11,14-22,27-35,63H2,1-4,6H3,(H,64,84)(H,65,85)(H,66,86)(H,67,79)(H,68,89)(H,69,80)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,90)/b13-12-/t37-,39-,42+,43+,44-,45+,49+,50+,51+,52+,53+/m1/s1
InChIKeyCDVJNSDMXJSROS-QWUKGXDJSA-N
Species of MetaboliteComponentSourceComments
Ralstonia solanacearum (ncbitaxon:305) - PubMed (31246411)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ralstonin C (CHEBI:227304) is a peptide (CHEBI:16670)
IUPAC Name 
(Z,2S,3S)-3-amino-2-hydroxy-N-[(2S,3R)-3-hydroxy-1-[[(1S,2S)-1-hydroxy-3-[[(2S)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[2-[[(7R,16S,19R)-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-16-propan-2-yl-1-oxa-5,8,11,14,17-pentazacyclohenicos-19-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]icos-13-enamide