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 3 results

Search term: UQUDSNNROPHUHQ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
16738318

Charge

37 of 37 defined stereocentres - 37/37 defined
InChI=1/C61H100O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-25,27-29,31-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,27+,28+,29+,31-,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+,58+,59-,60+,61+;/m1./s1
C61H99NaO32S1399.47434411
8232851

Charge

34 of 37 defined stereocentres - 34/37 defined
InChI=1/C61H100O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-25,27-29,31-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,27-,28?,29?,31?,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+,58+,59-,60+,61-;/m1./s1
C61H99NaO32S1399.47431100
9193923

Charge

36 of 37 defined stereocentres - 36/37 defined
InChI=1/C61H100O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-25,27-29,31-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,27+,28+,29+,31?,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+,58+,59-,60+,61+;/m1./s1
C61H99NaO32S1399.47431100

Advertisement