CHEBI:211719 - Bacilohydrin A

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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 Bacilohydrin A
ChEBI ID CHEBI:211719
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H94N8O12
Net Charge 0
Average Mass 1035.379
Monoisotopic Mass 1034.69912
InChI InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34?,35-,36+,37-,38-,39-,40-,41+,45+,46-/m0/s1
InChIKey DQXBJVHTOJOVNL-NOVLQMAGSA-N
SMILES O=C1O[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](C(N[C@@H](C(N[C@H](C(N[C@H]1[C@H](CC)C)=O)CC(C)C)=O)CC(=O)O)=O)C(C)C)=O)CC(C)C)CCC(=O)N)CCCCCCCCC(CC)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Bacilohydrin A (CHEBI:211719) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3S,6S,9R,12R,15S,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid