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CHEBI:213079 - Balticidin B

ChEBI IDCHEBI:213079
ChEBI NameBalticidin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC75H118ClN11O35
Net Charge0
Average Mass1769.264
Monoisotopic Mass1767.74803
SMILESC/C=C1\NC(=O)C(C(O)c2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCC(Cl)CCC)O[C@@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)C(C)O)C(C)OC(=O)[C@@H](CCC(N)=O)NC(=O)C(C(C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C75H118ClN11O35/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(119-73-60(104)61(41(92)30-116-73)121-75-59(103)56(100)57(101)62(122-75)71(113)114)54(98)70(112)84-48(32(4)90)65(107)85-49-33(5)117-72(115)40(25-27-45(78)94)82-69(111)51(34(6)118-74-58(102)55(99)53(97)43(29-88)120-74)87(7)46(95)28-79-63(105)39(24-26-44(77)93)81-64(106)38(9-2)80-68(110)50(52(96)35-20-22-37(91)23-21-35)86-66(108)47(31(3)89)83-67(49)109/h9,20-23,31-34,36,39-43,47-62,73-75,88-92,96-104H,8,10-19,24-30H2,1-7H3,(H2,77,93)(H2,78,94)(H,79,105)(H,80,110)(H,81,106)(H,82,111)(H,83,109)(H,84,112)(H,85,107)(H,86,108)(H,113,114)/b38-9-/t31?,32?,33?,34?,36?,39-,40+,41+,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1
InChIKeyWIWYCHBUTVJEHX-IDUONOJXSA-N
Species of MetaboliteComponentSourceComments
Anabaena cylindrica Bio33 (ncbitaxon:1271753) - PubMed (24937366)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Balticidin B (CHEBI:213079) is a cyclodepsipeptide (CHEBI:35213)
Balticidin B (CHEBI:213079) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3S,4R,5S,6S)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[(3R,12S,15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[hydroxy-(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-13-chloro-2-hydroxy-1-oxohexadecan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid