CHEBI:202871 - Itralamide B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Itralamide B
ChEBI ID CHEBI:202871
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H58Cl2N6O8
Net Charge 0
Average Mass 797.820
Monoisotopic Mass 796.36932
InChI InChI=1S/C38H58Cl2N6O8/c1-20(2)29-36(51)44(10)24(7)35(50)45(11)27(19-26-16-14-13-15-17-26)34(49)42-30(21(3)4)38(53)54-25(8)31(37(52)43(9)23(6)33(48)41-29)46(12)28(47)18-22(5)32(39)40/h13-17,20-25,27,29-32H,18-19H2,1-12H3,(H,41,48)(H,42,49)/t22?,23-,24-,25+,27+,29+,30-,31-/m0/s1
InChIKey SZZBMDKRUBNFQR-ONAOHADISA-N
SMILES ClC(Cl)C(CC(=O)N([C@@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@@H](C)C(N([C@@H](C(N[C@H](C(O[C@@H]1C)=O)C(C)C)=O)CC2=CC=CC=C2)C)=O)C)C(C)C)C)C)C)C
Metabolite of Species Details
Lyngbya majuscula (NCBI:txid158786) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Itralamide B (CHEBI:202871) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-7,9,10,15,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide
Manual Xref Database
24655941 ChemSpider
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