LMPR01070877
  LIPID_MAPS_STRUCTURE_DATABASE

 42 42  0     0  0            999 V2000
   -1.9601  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8180  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6873  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5567  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4259  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -9.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -9.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -9.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557  -11.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -9.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408   -9.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6873  -11.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2746  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1440  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8825  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1440  -11.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7412  -10.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5932  -10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4625  -10.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4625   -9.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6105   -8.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7412   -9.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8546   -8.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0913  -11.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0951  -11.7113    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  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
  2 22  2  0     0  0
  6 23  1  0     0  0
  6 24  1  0     0  0
  7 25  2  0     0  0
 10 26  1  0     0  0
 14 27  1  0     0  0
 19 28  1  0     0  0
 21 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 30 33  1  0     0  0
 32 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 34 39  2  0     0  0
 39 40  1  0     0  0
 35 41  1  0     0  0
 35 42  1  0     0  0
M  END
> <LM_ID>
LMPR01070877

> <COMMON_NAME>
Semi-beta-carotenone

> <SYSTEMATIC_NAME>
5,6-Seco-beta,beta-carotene-5,6-dione

> <FORMULA>
C40H56O2

> <MASS>
568.43

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C40 isoprenoids (tetraterpenes) [PR0107]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PDBIWYOLPQXSTF-JLTXGRSLSA-N

> <INCHI>
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

> <SMILES>
CC(=O)CCCC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
53215

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14409605

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1115353; 141464

> <CITATION>
16218688

$$$$