LMPR0103460001
  LIPID_MAPS_STRUCTURE_DATABASE

 18 19  0     0  0            999 V2000
    7.6136    9.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   10.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617    9.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   10.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   10.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    7.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617    7.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   10.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    9.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   11.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617    6.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2358    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   11.4331    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  2  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  1     0  0
M  END
> <LM_ID>
LMPR0103460001

> <COMMON_NAME>
Valerenic acid

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H22O2

> <MASS>
234.16

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C15 isoprenoids (sesquiterpenes) [PR0103]

> <CLASS_LEVEL4>
Valerenane sesquiterpenoids [PR010346]

> <SYNONYMS>


> <INCHI_KEY>
FEBNTWHYQKGEIQ-SUKRRCERSA-N

> <INCHI>
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

> <SMILES>
C12=C(C)CC[C@]1([H])[C@H](C)CC[C@H]2/C=C(\C)/C(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
9921

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6440940

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
19953

> <CITATION>
19178294

$$$$