LMST02010029
  LIPID_MAPS_STRUCTURE_DATABASE

 23 26  0     0  0            999 V2000
   11.6280    8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    7.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280    9.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2754    8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    8.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064    6.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7978    9.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581    9.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938   10.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798    9.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632    7.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847    6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996   10.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632    6.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458    8.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    7.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    6.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445    7.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185    8.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    7.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
  1 21  1  6  0  0  0
  2 22  1  1  0  0  0
  5 23  1  6  0  0  0
M  END
> <LM_ID>
LMST02010029

> <COMMON_NAME>
Estradiol-17alpha

> <SYSTEMATIC_NAME>
estra-1,3,5(10)-triene-3,17alpha-diol

> <FORMULA>
C18H24O2

> <MASS>
272.18

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C18 steroids (estrogens) and derivatives [ST0201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
17alpha-Estradiol

> <INCHI_KEY>
VOXZDWNPVJITMN-SFFUCWETSA-N

> <INCHI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <SMILES>
[C@@]12([H])CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H]

> <KEGG_ID>
C02537

> <HMDB_ID>
HMDB0000429

> <CHEBI_ID>
17160

> <ABBREVIATION>
ST 18:3;O2

> <CAYMAN_ID>
20776

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
68570

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
15947006

$$$$