Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 5 results

Search term: XXJQXGJSOAYJEV (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
23327009

Charge

34 of 34 defined stereocentres - 34/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)22(3)31(59)18-57(9,71)35-11-10-28-27-17-32(30-16-26(85-86(72,73)74)12-14-55(30,7)29(27)13-15-56(28,35)8)79-52-46(70)47(38(62)25(6)78-52)82-53-48(83-50-44(68)41(65)36(60)23(4)76-50)40(64)34(20-75-53)81-54-49(43(67)39(63)33(19-58)80-54)84-51-45(69)42(66)37(61)24(5)77-51;/h13,21-28,30,32-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22-,23+,24-,25-,26+,27+,28+,30-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51+,52+,53+,54+,55-,56+,57-;/m1./s1
C57H93NaO28S1281.38632200
29212544

Charge

34 of 34 defined stereocentres - 34/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)22(3)31(59)18-57(9,71)35-11-10-28-27-17-32(30-16-26(85-86(72,73)74)12-14-55(30,7)29(27)13-15-56(28,35)8)79-52-46(70)47(38(62)25(6)78-52)82-53-48(83-50-44(68)41(65)36(60)23(4)76-50)40(64)34(20-75-53)81-54-49(43(67)39(63)33(19-58)80-54)84-51-45(69)42(66)37(61)24(5)77-51;/h13,21-28,30,32-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22-,23-,24-,25-,26+,27+,28+,30-,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49+,50+,51+,52+,53+,54+,55-,56+,57+;/m1./s1
C57H93NaO28S1281.38632200
29216046

Charge

34 of 34 defined stereocentres - 34/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)22(3)31(59)18-57(9,71)35-11-10-28-27-17-32(30-16-26(85-86(72,73)74)12-14-55(30,7)29(27)13-15-56(28,35)8)79-52-46(70)47(38(62)25(6)78-52)82-53-48(83-50-44(68)41(65)36(60)23(4)76-50)40(64)34(20-75-53)81-54-49(43(67)39(63)33(19-58)80-54)84-51-45(69)42(66)37(61)24(5)77-51;/h13,21-28,30,32-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22-,23-,24-,25-,26+,27+,28+,30-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49+,50+,51+,52+,53+,54+,55-,56+,57+;/m1./s1
C57H93NaO28S1281.38632200
30771498

Charge

6 of 34 defined stereocentres - 6/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)22(3)31(59)18-57(9,71)35-11-10-28-27-17-32(30-16-26(85-86(72,73)74)12-14-55(30,7)29(27)13-15-56(28,35)8)79-52-46(70)47(38(62)25(6)78-52)82-53-48(83-50-44(68)41(65)36(60)23(4)76-50)40(64)34(20-75-53)81-54-49(43(67)39(63)33(19-58)80-54)84-51-45(69)42(66)37(61)24(5)77-51;/h13,21-28,30,32-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22?,23?,24?,25?,26-,27?,28?,30+,32-,33?,34?,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55+,56-,57?;/m0./s1
C57H93NaO28S1281.38632200
157185

Charge

0 of 34 defined stereocentres - 0/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)22(3)31(59)18-57(9,71)35-11-10-28-27-17-32(30-16-26(85-86(72,73)74)12-14-55(30,7)29(27)13-15-56(28,35)8)79-52-46(70)47(38(62)25(6)78-52)82-53-48(83-50-44(68)41(65)36(60)23(4)76-50)40(64)34(20-75-53)81-54-49(43(67)39(63)33(19-58)80-54)84-51-45(69)42(66)37(61)24(5)77-51;/h13,21-28,30,32-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1
C57H93NaO28S1281.386291100

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