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CHEBI:224503 - Stechlisin B2

ChEBI IDCHEBI:224503
ChEBI NameStechlisin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H112N12O20
Net Charge0
Average Mass1381.675
Monoisotopic Mass1380.81158
SMILESCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
InChIInChI=1S/C65H112N12O20/c1-15-17-18-19-39(79)29-50(81)67-42(24-32(3)4)56(87)73-47(30-52(84)85)61(92)77-54-38(14)97-65(96)41(21-23-51(82)83)69-63(94)53(37(13)16-2)76-60(91)46(28-36(11)12)70-55(86)40(20-22-49(66)80)68-57(88)43(25-33(5)6)72-62(93)48(31-78)75-59(90)44(26-34(7)8)71-58(89)45(27-35(9)10)74-64(54)95/h32-48,53-54,78-79H,15-31H2,1-14H3,(H2,66,80)(H,67,81)(H,68,88)(H,69,94)(H,70,86)(H,71,89)(H,72,93)(H,73,87)(H,74,95)(H,75,90)(H,76,91)(H,77,92)(H,82,83)(H,84,85)/t37-,38+,39-,40+,41-,42+,43-,44+,45+,46-,47+,48+,53-,54+/m0/s1
InChIKeyNRWCATCBPJNWKD-GCCXYMPISA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (32822175)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Stechlisin B2 (CHEBI:224503) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2R)-2-[[(3S)-3-hydroxyoctanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid