LMPR0104180003
  LIPID_MAPS_STRUCTURE_DATABASE

 28 32  0     0  0            999 V2000
   11.8659    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    9.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109    9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    9.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839    9.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    9.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929    8.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    7.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839    7.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   10.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    9.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    8.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    7.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657    6.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3204    7.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809    7.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   10.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   10.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6346    6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   10.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   10.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   10.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109    6.7221    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  6  0  0  0
  1  6  1  6  0  0  0
  4  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 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
  5 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  6  0  0  0
 19 20  1  0  0  0  0
  4 22  1  1  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
  7 25  1  1  0  0  0
  7 26  1  6  0  0  0
 12 27  1  1  0  0  0
 13 27  1  1  0  0  0
  6 28  1  1  0  0  0
M  END
> <LM_ID>
LMPR0104180003

> <COMMON_NAME>
Rhodojaponin III

> <SYSTEMATIC_NAME>
2beta,3beta-epoxy-grayanotpxane-5beta,6beta,10alpha,14beta,16beta-pentol

> <FORMULA>
C20H32O6

> <MASS>
368.22

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Leucothol and grayanotoxane diterpenoids [PR010418]

> <SYNONYMS>


> <INCHI_KEY>
VUMZHZYKXUYIHM-GLHQSWFFSA-N

> <INCHI>
InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

> <SMILES>
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@H]5O[C@H]5[C@@]4([H])[C@@](O)(C)[C@]3([H])CC1)[C@@H]2O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
36345

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21151017

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
49168

> <CITATION>
-

$$$$