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CHEBI:219242 - Citrulabetain A

ChEBI IDCHEBI:219242
ChEBI NameCitrulabetain A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H120N20O21
Net Charge0
Average Mass1565.838
Monoisotopic Mass1564.89369
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C69H120N20O21/c1-32(2)21-41-57(97)76-30-54(95)79-42(22-33(3)4)60(100)77-38(13)56(96)75-29-53(94)80-46(26-50(71)91)63(103)85-47(28-52(93)78-43(23-34(5)6)61(101)83-41)64(104)81-40(18-16-20-74-69(73)110)58(98)84-45(25-36(9)10)65(105)89-55(37(11)12)67(107)86-44(24-35(7)8)62(102)88-49(31-90)66(106)82-39(17-14-15-19-70)59(99)87-48(68(108)109)27-51(72)92/h32-49,55,90H,14-31,70H2,1-13H3,(H2,71,91)(H2,72,92)(H,75,96)(H,76,97)(H,77,100)(H,78,93)(H,79,95)(H,80,94)(H,81,104)(H,82,106)(H,83,101)(H,84,98)(H,85,103)(H,86,107)(H,87,99)(H,88,102)(H,89,105)(H,108,109)(H3,73,74,110)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
InChIKeyJYSBHGIINWQTOH-JHTNTUONSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28244986)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Citrulabetain A (CHEBI:219242) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,11S,14S,20S,23S)-20-(2-amino-2-oxoethyl)-14-methyl-2,5,11-tris(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid