CHEBI:219525 - Tolaasin F

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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 Tolaasin F
ChEBI ID CHEBI:219525
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C94H163N21O25
Net Charge 0
Average Mass 1987.460
Monoisotopic Mass 1986.21290
InChI InChI=1S/C94H163N21O25/c1-21-24-25-29-56(119)44-71(121)98-58(23-3)93(138)115-38-28-31-69(115)87(132)108-67(45-117)85(130)105-65(42-49(8)9)83(128)111-73(52(14)15)90(135)109-68(46-118)86(131)106-66(43-50(10)11)84(129)112-75(54(18)19)91(136)113-74(53(16)17)89(134)102-59(32-33-70(97)120)78(123)104-64(41-48(6)7)82(127)110-72(51(12)13)88(133)99-57(22-2)77(122)114-76-55(20)140-94(139)62(30-26-27-36-95)103-79(124)60(34-37-96)100-80(125)61(35-39-116)101-81(126)63(40-47(4)5)107-92(76)137/h22-23,47-56,59-69,72-76,116-119H,21,24-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,133)(H,100,125)(H,101,126)(H,102,134)(H,103,124)(H,104,123)(H,105,130)(H,106,131)(H,107,137)(H,108,132)(H,109,135)(H,110,127)(H,111,128)(H,112,129)(H,113,136)(H,114,122)/b57-22-,58-23-/t55-,56?,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69+,72-,73-,74-,75-,76-/m1/s1
InChIKey GNSYIOGOBDUEMK-HGHFYUPGSA-N
SMILES O=C1O[C@@H]([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)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]2N(C(=O)/C(/NC(=O)CC(O)CCCCC)=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)N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H]1CCCCN)=O)CCN)=O)CCO)CC(C)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 F (CHEBI:219525) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-N-[(2S)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-(2-methylpropyl)-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]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2S)-1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide
Manual Xref Database
78442835 ChemSpider
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