LMPR0104030014
  LIPID_MAPS_STRUCTURE_DATABASE

 27 28  0     0  0            999 V2000
    4.8500   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -5.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -6.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -7.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -7.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -5.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  3 11  1  1     0  0
  7 12  1  1     0  0
  8 13  1  1     0  0
 12 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 15 18  1  1     0  0
 15 19  1  6     0  0
  2 20  1  6     0  0
  5 21  1  6     0  0
  4 22  1  0     0  0
  4 23  1  0     0  0
  7 24  1  0     0  0
 25 26  1  0     0  0
 25 27  2  0     0  0
 18 25  1  0     0  0
M  END
> <LM_ID>
LMPR0104030014

> <COMMON_NAME>
Concinndiol 13-acetate

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H37O3Br

> <MASS>
428.19

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Labdane and halimane diterpenoids [PR010403]

> <SYNONYMS>


> <INCHI_KEY>
ZWBNVZYTOHWHQF-NCCUTIDSSA-N

> <INCHI>
InChI=1S/C22H37BrO3/c1-8-20(6,26-16(3)24)13-14-22(25)15(2)9-10-17-19(4,5)18(23)11-12-21(17,22)7/h8,15,17-18,25H,1,9-14H2,2-7H3/t15-,17+,18+,20-,21+,22-/m0/s1

> <SMILES>
C1C[C@@H](Br)C(C)(C)[C@@]2([H])CC[C@H](C)[C@@](O)(CC[C@@](C)(OC(=O)C)C=C)[C@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171117845

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1982689

> <CITATION>
28333106

$$$$