LMPR0104030017
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0     0  0            999 V2000
    6.1897   -5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -7.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -6.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -7.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -7.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -8.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -5.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -4.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8259   -3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873   -2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201   -1.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242   -3.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -7.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -5.6966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -8.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707   -9.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -9.2117    0.0000 C   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
  7 11  1  1     0  0
  9 12  1  1     0  0
  2 13  1  1     0  0
  4 14  1  0     0  0
  4 15  1  0     0  0
  8 16  2  0     0  0
 11 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 22 23  2  0     0  0
 20 24  2  0     0  0
  3 25  1  6     0  0
  6 26  1  6     0  0
 12 27  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
M  END
> <LM_ID>
LMPR0104030017

> <COMMON_NAME>
Haterumaimide O

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H30NO4Cl

> <MASS>
407.19

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Labdane and halimane diterpenoids [PR010403]

> <SYNONYMS>


> <INCHI_KEY>
LNPKRCWKHZHXIZ-KEBMHNAESA-N

> <INCHI>
InChI=1S/C22H30ClNO4/c1-12-16(7-6-14-8-19(26)24-20(14)27)22(5)11-15(23)10-21(3,4)18(22)9-17(12)28-13(2)25/h6,15-18H,1,7-11H2,2-5H3,(H,24,26,27)/b14-6+/t15-,16-,17-,18-,22+/m0/s1

> <SMILES>
C1[C@@H](Cl)CC(C)(C)[C@]2([H])C[C@H](OC(C)=O)C(=C)[C@H](C/C=C3/C(=O)NC(=O)C/3)[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21778721

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3159528

> <CITATION>
16854586

$$$$