LMPR0102070015
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
   10.6431    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053    9.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630    9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431    7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    8.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598   10.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593    9.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4842   10.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3381    9.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    7.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423   10.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885   11.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3215    7.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561   11.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3590   12.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    6.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   11.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   11.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   11.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   12.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0835   12.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2046   10.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    7.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502    6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5970    8.2402    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
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  2  0  0  0  0
 11 14  1  0  0  0  0
  2 31  1  1  0  0  0
M  END
> <LM_ID>
LMPR0102070015

> <COMMON_NAME>
Valtratum

> <SYSTEMATIC_NAME>
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

> <FORMULA>
C22H30O8

> <MASS>
422.19

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C10 isoprenoids (monoterpenes) [PR0102]

> <CLASS_LEVEL4>
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

> <SYNONYMS>
Valtrate; Valepotriate

> <INCHI_KEY>
BDIAUFOIMFAIPU-KVJIRVJXSA-N

> <INCHI>
InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

> <SMILES>
[C@@]12(OC1)[C@@H](OC(=O)CC(C)C)C=C1C(COC(=O)C)=CO[C@@H](OC(=O)CC(C)C)[C@]21[H]

> <KEGG_ID>
C09801

> <HMDB_ID>
-

> <CHEBI_ID>
9928

> <ABBREVIATION>
-

> <CAYMAN_ID>
36522

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
442436

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
323661

> <CITATION>
-

$$$$