LMPR0104090002
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.9115    6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    6.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3484    7.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6299    7.5383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9115    7.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    6.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7852    7.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0667    7.5383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5037    7.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5037    8.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    8.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    5.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    5.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220    7.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    7.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    8.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    6.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    5.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201    8.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    9.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576    9.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    8.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220    6.2939    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  1  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  5 20  1  6  0  0  0
  3 21  1  6  0  0  0
 10 22  1  6  0  0  0
  8 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 13  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  2  0  0  0  0
M  END
> <LM_ID>
LMPR0104090002

> <COMMON_NAME>
Caesalpinin N

> <SYSTEMATIC_NAME>


> <FORMULA>
C23H32O6

> <MASS>
404.22

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Cassane and vouacapane diterpenoids [PR010409]

> <SYNONYMS>


> <INCHI_KEY>
UOELDQSKHYIUSX-SXODYGAESA-N

> <INCHI>
InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1

> <SMILES>
C1C[C@H](OC(=O)C)[C@]2(C)[C@@]3([H])CC4OC=CC=4[C@@H](C(=O)C)[C@]3([H])[C@@H](O)C[C@@]2(O)C1(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187343

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42608213

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
53845

> <CITATION>
18033582

$$$$