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CHEBI:221515 - Helvecardin B

ChEBI IDCHEBI:221515
ChEBI NameHelvecardin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC84H93Cl2N9O31
Net Charge0
Average Mass1795.606
Monoisotopic Mass1793.53545
SMILESCN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)N[C@H]2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2OC)cc1
InChIInChI=1S/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31+,32-,46-,47+,54-,55+,56+,58+,59+,60+,61-,62?,63+,64-,65-,66+,67-,68+,69+,70+,71+,72-,74-,75-,83+,84-/m1/s1
InChIKeyMVUXVKWQCKGLNW-CGHFJKKVSA-N
Species of MetaboliteComponentSourceComments
Pseudonocardia (ncbitaxon:1847) - PubMed (2026551)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Helvecardin B (CHEBI:221515) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1R,2R,18S,19S,22S,25R,28S)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2R,3R,4S,5R,6R)-3-[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[(2S)-2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
Manual XrefsDatabases
78442924ChemSpider