Marvin  09021116462D          

 22 25  0  0  1  0            999 V2000
   10.5749   -5.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7183   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5749   -7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605   -5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7183   -5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -5.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2175   -5.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2175   -4.3032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7185   -4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   -4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4725   -3.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460   -7.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -6.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4329   -4.5582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4329   -3.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4329   -5.3832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4329   -6.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9  3  2  0  0  0  0
 21  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  6  0  0  0
 21 11  1  0  0  0  0
 14 11  1  0  0  0  0
 19 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 14  1  0  0  0  0
 19 13  1  0  0  0  0
 13 15  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
M  END
> <ID>
CHEBI:62851

> <NAME>
7,8-didehydro-17beta-estradiol

> <DEFINITION>
A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17β-estradiol.

> <STAR>
3

> <SYNONYM>
Estra-1,3,5(10),7-tetraene-3,17beta-diol; beta-Dihydroequilin; 7-dehydro-17beta-estradiol; 17beta-Dihydroequilin

> <IUPAC_NAME>
estra-1(10),2,4,7-tetraene-3,17beta-diol

> <FORMULA>
C18H22O2

> <MASS>
270.36610

> <MONOISOTOPIC_MASS>
270.16198

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21

> <INCHI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1

> <INCHIKEY>
NLLMJANWPUQQTA-UBDQQSCGSA-N

> <CAS_REGISTRY_NUMBER>
3563-27-7

> <REAXYS_REGISTRY_NUMBER>
3034482

> <CHEMIDPLUS>
3563-27-7

> <KEGG_COMPOUND_ACCESSION>
C14485

> <PUBMED_CITATION>
11812141; 11907935; 13321954; 15436498; 17110114; 19772289; 2031858; 7460819; 7495708; 7940618; 8077320; 8288704; 8874807; 9357533

$$$$