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 4 results

Search term: BAAWAGOVXIQNKQ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
29215841

Charge

32 of 33 defined stereocentres - 32/33 defined
InChI=1/C57H94O28S.Na/c1-21(2)17-27(58)20-56(10,69)34-12-11-30-29-19-33(32-18-28(85-86(72,73)74)13-15-54(32,8)31(29)14-16-55(30,34)9)80-51-44(68)48(57(70,71)26(7)79-51)84-53-47(83-50-42(66)39(63)36(60)23(4)76-50)43(67)45(25(6)78-53)81-52-46(40(64)37(61)24(5)77-52)82-49-41(65)38(62)35(59)22(3)75-49;/h14,21-26,28-30,32-53,59-71H,11-13,15-20H2,1-10H3,(H,72,73,74);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,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?;/m1./s1
C57H93NaO28S1281.38632200
29216503

Charge

9 of 33 defined stereocentres - 9/33 defined
InChI=1/C57H94O28S.Na/c1-21(2)17-27(58)20-56(10,69)34-12-11-30-29-19-33(32-18-28(85-86(72,73)74)13-15-54(32,8)31(29)14-16-55(30,34)9)80-51-44(68)48(57(70,71)26(7)79-51)84-53-47(83-50-42(66)39(63)36(60)23(4)76-50)43(67)45(25(6)78-53)81-52-46(40(64)37(61)24(5)77-52)82-49-41(65)38(62)35(59)22(3)75-49;/h14,21-26,28-30,32-53,59-71H,11-13,15-20H2,1-10H3,(H,72,73,74);/q;+1/p-1/t22?,23?,24?,25?,26?,28-,29-,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-;/m0./s1
C57H93NaO28S1281.38632200
34981795

Charge

18 of 33 defined stereocentres - 18/33 defined
InChI=1/C57H94O28S.Na/c1-21(2)17-27(58)20-56(10,69)34-12-11-30-29-19-33(32-18-28(85-86(72,73)74)13-15-54(32,8)31(29)14-16-55(30,34)9)80-51-44(68)48(57(70,71)26(7)79-51)84-53-47(83-50-42(66)39(63)36(60)23(4)76-50)43(67)45(25(6)78-53)81-52-46(40(64)37(61)24(5)77-52)82-49-41(65)38(62)35(59)22(3)75-49;/h14,21-26,28-30,32-53,59-71H,11-13,15-20H2,1-10H3,(H,72,73,74);/q;+1/p-1/t22?,23?,24?,25?,26?,28-,29-,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-;/m0./s1
C57H93NaO28S1281.38632200
8876958

Charge

32 of 33 defined stereocentres - 32/33 defined
InChI=1/C57H94O28S.Na/c1-21(2)17-27(58)20-56(10,69)34-12-11-30-29-19-33(32-18-28(85-86(72,73)74)13-15-54(32,8)31(29)14-16-55(30,34)9)80-51-44(68)48(57(70,71)26(7)79-51)84-53-47(83-50-42(66)39(63)36(60)23(4)76-50)43(67)45(25(6)78-53)81-52-46(40(64)37(61)24(5)77-52)82-49-41(65)38(62)35(59)22(3)75-49;/h14,21-26,28-30,32-53,59-71H,11-13,15-20H2,1-10H3,(H,72,73,74);/q;+1/p-1/t22-,23-,24-,25-,26-,28+,29+,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+;/m1./s1
C57H93NaO28S1281.38631100

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