CHEBI:201960 - Tolaasin A

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ChEBI Name Tolaasin A
ChEBI ID CHEBI:201960
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C91H155N21O26
Net Charge 0
Average Mass 1959.362
Monoisotopic Mass 1958.14521
InChI InChI=1S/C91H155N21O26/c1-20-51(18)72-88(134)99-57(34-38-113)77(123)97-56(33-36-93)76(122)100-58(27-23-24-35-92)91(137)138-52(19)73(89(135)110-72)111-74(120)53(21-2)96-84(130)68(47(10)11)106-78(124)59(39-44(4)5)101-75(121)55(31-32-65(94)116)98-85(131)70(49(14)15)109-87(133)71(50(16)17)108-80(126)61(41-46(8)9)103-82(128)63(43-115)105-86(132)69(48(12)13)107-79(125)60(40-45(6)7)102-81(127)62(42-114)104-83(129)64-28-26-37-112(64)90(136)54(22-3)95-66(117)29-25-30-67(118)119/h21-22,44-52,55-64,68-73,113-115H,20,23-43,92-93H2,1-19H3,(H2,94,116)(H,95,117)(H,96,130)(H,97,123)(H,98,131)(H,99,134)(H,100,122)(H,101,121)(H,102,127)(H,103,128)(H,104,129)(H,105,132)(H,106,124)(H,107,125)(H,108,126)(H,109,133)(H,110,135)(H,111,120)(H,118,119)/b53-21-,54-22-
InChIKey FLJZFCSEBDJGSB-QKYGQZSFSA-N
SMILES O=C1OC(C(NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)/C(/NC(=O)CCCC(=O)O)=C/C)CCC2)CO)CC(C)C)C(C)C)CO)CC(C)C)C(C)C)C(C)C)CCC(=O)N)CC(C)C)C(C)C)=C/C)C(=O)NC(C(=O)NC(C(NC(C(NC1CCCCN)=O)CCN)=O)CCO)C(CC)C)C
Metabolite of Species Details
Pseudomonas tolaasii (NCBI:txid29442) 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 Tolaasin A (CHEBI:201960) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
5-[[(Z)-1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[(Z)-1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-5-oxopentanoic acid
Manual Xref Database
78443992 ChemSpider
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