LMPR0104070002
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0     0  0            999 V2000
    6.9285    8.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    8.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   10.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    8.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   10.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   10.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   11.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   11.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   11.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    8.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   10.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    7.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    7.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   10.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    7.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    9.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   11.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   12.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   10.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    6.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    7.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  1  0  0  0
  2 18  1  1  0  0  0
  2 19  1  6  0  0  0
 15 20  1  0  0  0  0
  3 21  1  6  0  0  0
 10 22  1  6  0  0  0
 14 23  2  0  0  0  0
 13 24  1  1  0  0  0
 11 25  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <LM_ID>
LMPR0104070002

> <COMMON_NAME>
Pedunculatic acid B

> <SYSTEMATIC_NAME>
(4S,5alpha)-8beta,14beta-epoxy-12beta-hydroxy-11-oxototaran-19-oic acid

> <FORMULA>
C20H30O5

> <MASS>
350.21

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Totarane and nagilactone diterpenoids [PR010407]

> <SYNONYMS>


> <INCHI_KEY>
RSAYSRGOTMBJBX-YJZUFVEMSA-N

> <INCHI>
InChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13+,15+,17-,18-,19-,20-/m0/s1

> <SMILES>
C1CC[C@]2(C)[C@@]3([H])C(=O)[C@@H](O)C[C@]4(O[C@@]34CC[C@@]2([H])[C@@]1(C)C(=O)O)C(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
102251675

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
539205

> <CITATION>
-

$$$$