CHEBI:198412 - Labetaomycin

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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 Labetaomycin
ChEBI ID CHEBI:198412
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C82H142N30O20
Net Charge 0
Average Mass 1868.228
Monoisotopic Mass 1867.10167
InChI InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1
InChIKey NLWVIEFILMVVQV-OBXQOZEMSA-N
SMILES O=C(NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)[C@H](CC)C)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC1=CC=CC=C1)C)CC(=O)O)CCC(=O)N)CC(C)C)C(C)C
Metabolite of Species Details
Mycobacterium (NCBI:txid1763) 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 Labetaomycin (CHEBI:198412) is a polypeptide (CHEBI:15841)
IUPAC Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
Manual Xref Database
53601836 ChemSpider
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