CHEBI:213104 - Syringostatin 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 Syringostatin B
ChEBI ID CHEBI:213104
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H87ClN12O19
Net Charge 0
Average Mass 1195.760
Monoisotopic Mass 1194.58990
InChI InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5-
InChIKey FXAAMFXCTWRSIJ-HCEIJDMSSA-N
SMILES ClCC(O)C1NC(=O)C(NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(C(NC(C(NC(C(COC1=O)NC(=O)CC(O)C(O)CCCCCCCCCC)=O)CCN)=O)CCN)=O)CCO)CCCN)C(O)C)=C/C)C(O)C(=O)O
Metabolite of Species Details
Pseudomonas syringae (NCBI:txid317) See: DOI
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 Syringostatin B (CHEBI:213104) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
Manual Xref Database
78444159 ChemSpider
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