LMPR01070053
  LIPID_MAPS_STRUCTURE_DATABASE

 42 43  0     0  0            999 V2000
    7.5946    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540    8.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    8.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    8.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1729    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7483    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3266    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1859    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9048    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7642    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6237    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4828    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3424    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2019    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9207    9.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7942   10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   10.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3266   10.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6237    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6508   10.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5157   10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5157   11.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6508   12.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7942   11.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7942    9.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5157    9.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9319   12.0861    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
   28.3780   12.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1729    8.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7827    9.8506    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
 11 27  1  0  0  0  0
 15 28  1  0  0  0  0
 20 29  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 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
 26 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 35 38  1  0  0  0  0
  2 39  1  1  0  0  0
 33 40  1  1  0  0  0
 10 41  3  0  0  0  0
  5 41  1  0  0  0  0
 25 42  3  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <LM_ID>
LMPR01070053

> <COMMON_NAME>
Alloxanthin

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

> <FORMULA>
C40H52O2

> <MASS>
564.40

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Cynthiaxanthin; Pectenoxanthin; all-trans-Alloxanthin; Cryptomonaxanthin; Allobetaxanthin;  Tetradehydrozeaxanthin

> <INCHI_KEY>
DVICWXUADSCSLL-DDEWRDOISA-N

> <INCHI>
InChI=1S/C40H52O2/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/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,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#CC2=C(C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
181749

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6443740

> <LIPIDBANK_ID>
VCA0051

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
45948; 70450

> <CITATION>
16218688

$$$$