LMPR0104050003
  LIPID_MAPS_STRUCTURE_DATABASE

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.5942    8.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    8.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    8.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    5.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3024    8.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    6.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364    7.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    5.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    7.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960    9.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0071    8.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495    6.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    5.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
  1  8  2  0  0  0  0
 10 16  1  1  0  0  0
  5  2  1  0  0  0  0
 14 17  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
 18  4  2  0  0  0  0
  9  6  1  0  0  0  0
  8 19  1  0  0  0  0
  3  2  1  0  0  0  0
  8 20  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
  9 22  1  6  0  0  0
M  END
> <LM_ID>
LMPR0104050003

> <COMMON_NAME>
Neoabietadiene

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H32

> <MASS>
272.25

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C20 isoprenoids (diterpenes) [PR0104]

> <CLASS_LEVEL4>
Abietane diterpenoids [PR010405]

> <SYNONYMS>


> <INCHI_KEY>
MRRHSEMHYVQUFK-CMKODMSKSA-N

> <INCHI>
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1

> <SMILES>
C1(/C=C2[C@]([H])(CC/1)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2)=C(/C)\C

> <KEGG_ID>
C11880

> <HMDB_ID>
-

> <CHEBI_ID>
29651

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
443472

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$