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CHEBI:182924 - (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-2-Benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide

ChEBI IDCHEBI:182924
ChEBI Name(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-2-Benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide
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SubmitterMetaboLights
DownloadsMolfile
FormulaC50H73N9O12
Net Charge0
Average Mass992.185
Monoisotopic Mass991.53787
SMILES[H][C@]12CC[C@@H](O)N(C1=O)[C@@H](Cc1ccccc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)N[C@@]([H])([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIInChI=1S/C50H73N9O12/c1-9-29(6)40-49(69)71-30(7)41(57-43(63)34(53-42(62)28(4)5)16-13-23-52-50(51)70)46(66)55-36(24-27(2)3)44(64)54-35-21-22-39(61)59(47(35)67)38(26-31-14-11-10-12-15-31)48(68)58(8)37(45(65)56-40)25-32-17-19-33(60)20-18-32/h10-12,14-15,17-20,27-30,34-41,60-61H,9,13,16,21-26H2,1-8H3,(H,53,62)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H3,51,52,70)/t29-,30-,34+,35+,36+,37?,38+,39-,40+,41+/m1/s1
InChIKeyMTEWLNRVQLKTFS-DHWKTPHLSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-2-Benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide (CHEBI:182924) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide