CHEBI:213829 - Bacillistatin 2

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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 Bacillistatin 2
ChEBI ID CHEBI:213829
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H96N6O18
Net Charge 0
Average Mass 1153.419
Monoisotopic Mass 1152.67811
InChI InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44+,45+/m0/s1
InChIKey KVJGVUIUGIEWCD-CMMPDFKXSA-N
SMILES O=C1O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(N[C@H](C(O[C@@H](C(N[C@H](C(O[C@H](C(N[C@H]1C(C)C)=O)C)=O)C(C)C)=O)[C@H](CC)C)=O)C(C)C)=O)C)C(C)C)CC(C)C)C(C)C)C)C(C)C)[C@H](CC)C
Metabolite of Species Details
Solibacillus silvestris (NCBI:txid76853) 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 Bacillistatin 2 (CHEBI:213829) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-12,24,36-trimethyl-30-(2-methylpropyl)-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Manual Xref Database
27024212 ChemSpider
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