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: SMDXVILJWNPKBH (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
27025634

Charge

9 of 34 defined stereocentres - 9/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(37(62)24(5)77-52)82-53-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(25(6)78-53)81-54-48(41(66)38(63)33(20-58)80-54)83-50-42(67)39(64)35(60)22(3)75-50;/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22?,23?,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-;/m0./s1
C57H93NaO28S1281.38632200
29216057

Charge

34 of 34 defined stereocentres - 34/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(37(62)24(5)77-52)82-53-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(25(6)78-53)81-54-48(41(66)38(63)33(20-58)80-54)83-50-42(67)39(64)35(60)22(3)75-50;/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22-,23-,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+;/m1./s1
C57H93NaO28S1281.38632200
8278438

Charge

30 of 34 defined stereocentres - 30/34 defined
InChI=1/C57H94O28S.Na/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(37(62)24(5)77-52)82-53-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(25(6)78-53)81-54-48(41(66)38(63)33(20-58)80-54)83-50-42(67)39(64)35(60)22(3)75-50;/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74);/q;+1/p-1/t22-,23-,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+;/m1./s1
C57H93NaO28S1281.38631100

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