5a,11a-dehydrotetracycline

5a,11a-dehydrotetracycline




Chemical Formula:
C22H22N2O8
Molecular Weight:
442.424 Daltons
Monoisotopic Mass:
443.1454407255 Daltons
SMILES:
CC4(C1(C=CC=C(O)C=1C(=O)C2(=C(C[CH]3(C(C(=C(C(=O)C(C2=O)3O)C(=O)N)[O-])[N+](C)C))4)))O
InChI:
1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
InChIKey:
DUAVZCXHIINBQU-ILGMQVKHSA-N

Synonyms
  • 1-dimethylamino-2,4α,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo- 4α,11,12,12α-tetrahydro-1H-tetracene-3-carboxamide
  • 12-dehydrotetracycline
  • (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide

Databases
MetaCyc:  12-DEHYDROTETRACYCLINE
MetaboLights:  MTBLC57522
PubChem (CID):  25202433 54675762
ChEBI:  57522
KEGG:  C03206
RefMet:  12-Dehydrotetracycline
Seed:  cpd02048
MetaNetX:  MNXM2907