CHEBI:212450 - Symplostatin 3

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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 Symplostatin 3
ChEBI ID CHEBI:212450
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H66N4O9
Net Charge 0
Average Mass 746.987
Monoisotopic Mass 746.48298
InChI InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31-,33-,34-,35-,36+/m0/s1
InChIKey PFMWLSLCVYOPSJ-SGUCCDCUSA-N
SMILES O=C(O[C@H](C(=O)O)CC1=CC=CC=C1)[C@@H]([C@@H](OC)[C@H]2N(C(=O)C[C@@H](OC)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)C)C(C)C)C)[C@H](CC)C)CCC2)C
Metabolite of Species Details
Symploca (NCBI:txid105591) 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 )
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ChEBI Ontology
Outgoing Symplostatin 3 (CHEBI:212450) is a peptide (CHEBI:16670)
IUPAC Name
(2S)-2-[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy-3-phenylpropanoic acid
Manual Xref Database
8660601 ChemSpider
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