(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149939)

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CHEBI:149939 - (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

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ChEBI ID	CHEBI:149939
ChEBI Name	(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
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Formula	C72H64Cl2N8O25S
Net Charge	0
Average Mass	1544.308
Monoisotopic Mass	1542.30804
SMILES	[H][C@@]12Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@]([H])(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@]3([H])NC(=O)[C@]([H])(NC(O)[C@]4([H])NC(=O)[C@@]([H])(NC1=O)c1cc(O)cc(c1)Oc1cc(ccc1O)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N2)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
InChI	InChI=1S/C72H64Cl2N8O25S/c1-28(84)75-59-63(92)62(91)52(27-83)106-72(59)107-64-32-10-14-48(42(74)20-32)105-51-23-34-22-50(61(51)90)104-47-13-7-29(15-41(47)73)16-43-65(93)77-55(33-17-35(85)24-37(18-33)103-49-21-31(9-12-45(49)88)57(69(97)76-43)82-108(101,102)38-5-3-2-4-6-38)67(95)79-56(34)68(96)78-54-30-8-11-44(87)39(19-30)53-40(25-36(86)26-46(53)89)58(71(99)100)80-70(98)60(64)81-66(54)94/h2-15,17-26,43,52,54-60,62-64,68,72,78,82-83,85-92,96H,16,27H2,1H3,(H,75,84)(H,76,97)(H,77,93)(H,79,95)(H,80,98)(H,81,94)(H,99,100)/t43-,52-,54-,55+,56-,57-,58-,59-,60-,62-,63-,64-,68?,72+/m1/s1
InChIKey	SCNGBBOSSQYDJG-DEMKFUFLSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	anticoronaviral agent Any antiviral agent which inhibits the activity of coronaviruses.

ChEBI Ontology

Outgoing Relation(s)
	(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149939) has role anticoronaviral agent (CHEBI:149553)
	(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149939) is a oligopeptide (CHEBI:25676)