LMPR01070054
  LIPID_MAPS_STRUCTURE_DATABASE

 42 43  0     0  0            999 V2000
    7.6000    7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    6.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266    6.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266    7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266    8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9206    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6500    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3795    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2439    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1087    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9733    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8381    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7028    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2968    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0262    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8907    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7554    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9206   10.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3795   10.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7028    7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615    7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6174    8.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4877    9.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4877   10.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6174   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7554   10.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7554    8.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4877    8.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8907   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3551   10.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    8.3735    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 15 29  1  0  0  0  0
 20 30  1  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 36 39  1  0  0  0  0
  2 40  1  1  0  0  0
 34 41  1  1  0  0  0
 10 42  3  0  0  0  0
  5 42  1  0  0  0  0
M  END
> <LM_ID>
LMPR01070054

> <COMMON_NAME>
Diatoxanthin

> <SYSTEMATIC_NAME>
(3R,3'R)-7,8-Didehydro-beta,beta-carotene-3,3'-diol

> <FORMULA>
C40H54O2

> <MASS>
566.41

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
7,8-Didehydrozeaxanthin

> <INCHI_KEY>
HNYJHQMUSVNWPV-DRCJTWAYSA-N

> <INCHI>
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

> <SMILES>
C1C(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
181837

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6440986

> <LIPIDBANK_ID>
VCA0052

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2843

> <CITATION>
-

$$$$