LMPR0104040002
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0     0  0            999 V2000
    7.7903    8.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    9.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201    8.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201    7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    9.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    9.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553   10.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   10.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850   10.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    7.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    9.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   12.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   13.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   11.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   13.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606    9.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   11.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194   12.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187   11.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 25  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
 10 17  2  0  0  0  0
  1 18  1  6  0  0  0
  2 19  1  1  0  0  0
 25 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
  9 24  1  1  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <LM_ID>
LMPR0104040002

> <COMMON_NAME>
terpentecin

> <SYSTEMATIC_NAME>
[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde

> <FORMULA>
C20H28O6

> <MASS>
364.19

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Colensane and clerodane diterpenoids [PR010404]

> <SYNONYMS>


> <INCHI_KEY>
ISTOHHFNKVUOKP-BRUMOIPRSA-N

> <INCHI>
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1

> <SMILES>
[C@@]12([H])[C@](C)(C(=O)[C@H](O)[C@@H](C)[C@@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O)C(C)=CCC2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
50301

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
127568

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2633591

> <CITATION>
3841540

$$$$