CHEBI:219356 - Loihichelin 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 Loihichelin B
ChEBI ID CHEBI:219356
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H77N11O20
Net Charge 0
Average Mass 1104.179
Monoisotopic Mass 1103.53463
InChI InChI=1S/C46H77N11O20/c1-4-6-7-8-9-10-11-14-26(62)21-35(64)55-36(37(65)46(74)75)44(72)54-33(24-60)42(70)50-29(17-18-34(47)63)40(68)53-31(22-58)41(69)49-28(15-12-19-56(76)25(3)61)39(67)48-27(5-2)38(66)52-32(23-59)43(71)51-30-16-13-20-57(77)45(30)73/h5,26,28-33,36-37,58-60,62,65,76-77H,4,6-24H2,1-3H3,(H2,47,63)(H,48,67)(H,49,69)(H,50,70)(H,51,71)(H,52,66)(H,53,68)(H,54,72)(H,55,64)(H,74,75)/b27-5-/t26?,28-,29-,30+,31+,32+,33-,36+,37+/m0/s1
InChIKey PWGQVJAUAUOVSK-CBMOHJOLSA-N
SMILES O=C1N(O)CCC[C@H]1NC(=O)[C@H](NC(=O)/C(/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC(O)CCCCCCCCC)[C@@H](O)C(=O)O)CO)CCC(=O)N)CO)CCCN(O)C(=O)C)=C/C)CO
Metabolite of Species Details
Halomonasspecies LOB-5 (NCBI:txid375157) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Loihichelin B (CHEBI:219356) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2R,3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(Z)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-3-(3-hydroxydodecanoylamino)-4-oxobutanoic acid
Manual Xref Database
27024192 ChemSpider
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