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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:06:37 UTC

Update Date

2021-09-24 06:06:37 UTC

HMDB ID

HMDB0303973

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al

Description

(3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al is considered to be an isoprenoid lipid molecule (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al can be found in a number of food items such as yellow wax bean, green bean, chia, and pepper (c. pubescens), which makes (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303082006222D          

 37 37  0  0  1  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
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 24 23  1  0  0  0  0
 25  6  1  1  0  0  0
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 25 23  1  0  0  0  0
 26 18  2  0  0  0  0
 22 27  1  1  0  0  0
 25 28  1  6  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 22 37  1  6  0  0  0
M  END

HMDB0303973
     RDKit          3D
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.4187   -2.1977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   -0.8278   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.2619   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987   -0.9038   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0457    0.0910   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -0.4027   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.3088   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3455   -0.2959   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
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  7 35  1  0
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 28 62  1  0
M  END


  Mrv1652303082006222D          

 37 37  0  0  1  0            999 V2000
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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 25  6  1  1  0  0  0
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 22 27  1  1  0  0  0
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 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
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 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 22 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303973

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1

> <INCHI_KEY>
MFDUGTOOXGORRX-ZROAIIAPSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78938230415717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-13-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
3.8069000803333353

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.266367835954682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038212416629914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7431377090697078

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
123.92139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C25-allenic-apo-aldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303973
     RDKit          3D
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.4187   -2.1977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   -0.8278   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.2619   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987   -0.9038   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4308   -0.1326   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -0.6607   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457    0.0910   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -0.4027   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.3088   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.6626   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.2959   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2889   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.3479   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2742   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    1.6525   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.4192   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.3038   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.1279    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412    1.0106    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317    1.5280   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    2.1548    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.5965    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -0.9294    0.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0472   -1.3189    0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -1.5086    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.1014    1.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.5063    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -2.2025    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560   -2.8484   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057   -2.1269   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069   -2.6623   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    0.7295    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.8708    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.6620   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.0961   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.3934   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.1970   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.3196   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    1.6431    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.3082   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.2869   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.3729   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.6552    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    2.1674   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.2978   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.0198   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    1.8058   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    0.8075   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    2.4293   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    2.1518    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    2.1283    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    3.1501    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147    0.9342    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525    0.9577   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -1.2705   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3650   -1.8437   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -1.2375    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -2.6087    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.3387    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.1941    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.0459    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -2.0077    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.194  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.517   0.267   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.335 -13.860   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.001 -11.550   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.336 -13.090   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667  -9.240   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334  -6.930   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7    8   10   29                                                  
CONECT    8    7   11   30                                                  
CONECT    9   12   13   31                                                  
CONECT   10    7   19   32                                                  
CONECT   11    8   21   33                                                  
CONECT   12    9   19   34                                                  
CONECT   13    9   20   35                                                  
CONECT   14   15   20   36                                                  
CONECT   15   14   23                                                       
CONECT   16   22   24                                                       
CONECT   17   22   25                                                       
CONECT   18   21   26                                                       
CONECT   19    1   10   12                                                  
CONECT   20    2   13   14                                                  
CONECT   21    3   11   18                                                  
CONECT   22   16   17   27   37                                             
CONECT   23   15   24   25                                                  
CONECT   24    4    5   16   23                                             
CONECT   25    6   17   23   28                                             
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   25                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0303973
HETATM    1  C1  UNL     1       9.419  -2.198  -1.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.539  -0.828  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.833  -0.262  -0.191  1.00  0.00           C  
HETATM    4  O1  UNL     1      11.899  -0.904  -0.355  1.00  0.00           O  
HETATM    5  C4  UNL     1       8.431  -0.133  -0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.113  -0.661  -0.666  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.046   0.091  -0.458  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.719  -0.403  -0.767  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.623   0.309  -0.579  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.729   1.663  -0.034  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.346  -0.296  -0.926  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.171   0.289  -0.794  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.085  -0.348  -1.152  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.244   0.274  -1.004  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.179   1.652  -0.453  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.431  -0.419  -1.379  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.433  -0.304  -0.551  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.380  -0.128   0.327  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.241   1.011   0.095  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.232   1.528  -1.311  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.880   2.155   1.027  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.664   0.596   0.492  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.752  -0.929   0.500  1.00  0.00           C  
HETATM   24  O2  UNL     1      -8.047  -1.319   0.737  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.882  -1.509   1.602  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.416  -1.101   1.398  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.970  -0.506   2.742  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.616  -2.202   1.188  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.856  -2.848  -0.391  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.906  -2.127  -2.062  1.00  0.00           H  
HETATM   31  H3  UNL     1      10.407  -2.662  -1.262  1.00  0.00           H  
HETATM   32  H4  UNL     1      10.891   0.730   0.208  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.550   0.871   0.064  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.055  -1.662  -1.068  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.213   1.096  -0.044  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.618  -1.393  -1.168  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.585   2.197  -0.539  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.859   2.320  -0.213  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.007   1.643   1.050  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.300  -1.308  -1.331  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.141   1.287  -0.400  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.042  -1.373  -1.555  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.853   1.655   0.611  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.174   2.167  -0.526  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.496   2.298  -1.075  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.648  -1.020  -2.221  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.268   1.806  -1.574  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.793   0.807  -2.031  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.592   2.429  -1.348  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.783   2.152   1.254  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.486   2.128   1.945  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.074   3.150   0.536  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.915   0.934   1.504  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.352   0.958  -0.282  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.398  -1.270  -0.488  1.00  0.00           H  
HETATM   56  H28 UNL     1      -8.365  -1.844  -0.035  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.265  -1.237   2.584  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.924  -2.609   1.486  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.644  -1.339   3.401  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.139   0.194   2.622  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.860  -0.046   3.258  1.00  0.00           H  
HETATM   62  H34 UNL     1      -2.728  -2.008   1.548  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    5    5
CONECT    3    4    4   32
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   10   37   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   16
CONECT   15   43   44   45
CONECT   16   17   17   46
CONECT   17   18   18
CONECT   18   19   26
CONECT   19   20   21   22
CONECT   20   47   48   49
CONECT   21   50   51   52
CONECT   22   23   53   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57   58
CONECT   26   27   28
CONECT   27   59   60   61
CONECT   28   62
END

HMDB0303973
     RDKit          3D
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.4187   -2.1977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   -0.8278   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.2619   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987   -0.9038   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4308   -0.1326   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -0.6607   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457    0.0910   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -0.4027   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.3088   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.6626   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.2959   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2889   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.3479   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2742   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    1.6525   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.4192   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.3038   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.1279    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412    1.0106    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317    1.5280   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    2.1548    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.5965    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -0.9294    0.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0472   -1.3189    0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -1.5086    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.1014    1.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9702   -0.5063    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -2.2025    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560   -2.8484   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057   -2.1269   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069   -2.6623   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    0.7295    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.8708    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.6620   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.0961   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.3934   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.1970   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.3196   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    1.6431    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.3082   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.2869   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.3729   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.6552    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    2.1674   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.2978   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.0198   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    1.8058   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    0.8075   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    2.4293   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    2.1518    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    2.1283    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    3.1501    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147    0.9342    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525    0.9577   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -1.2705   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3650   -1.8437   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -1.2375    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -2.6087    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.3387    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.1941    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.0459    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -2.0077    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al	Kegg
(3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-b-caroten-12'-al	Generator
(3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al	Generator

Chemical Formula

C₂₅H₃₄O₃

Average Molecular Weight

382.544

Monoisotopic Molecular Weight

382.250794955

IUPAC Name

(2E,4E,6E,8E,10E)-13-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

Traditional Name

C25-allenic-apo-aldehyde

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)/C(/[H])=C(\C)C=O

InChI Identifier

InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1

InChI Key

MFDUGTOOXGORRX-ZROAIIAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070293 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Abscisic Acid Biosynthesis (PathBank: SMP0012019)
Neophaseic Acid Biosynthesis (PathBank: SMP0012031)
Phaseic Acid Biosynthesis (PathBank: SMP0012032)
Abscisic Acid Glucose Ester Metabolism (PathBank: SMP0012033)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.15	ALOGPS
logP	3.81	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.92 m³·mol⁻¹	ChemAxon
Polarizability	46.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	202.968	32859911
AllCCS	[M+H-H2O]+	200.424	32859911
AllCCS	[M+Na]+	205.994	32859911
AllCCS	[M+NH4]+	205.319	32859911
AllCCS	[M-H]-	199.23	32859911
AllCCS	[M+Na-2H]-	200.66	32859911
AllCCS	[M+HCOO]-	202.394	32859911
DeepCCS	[M+H]+	232.87	30932474
DeepCCS	[M-H]-	230.994	30932474
DeepCCS	[M-2H]-	264.42	30932474
DeepCCS	[M+Na]+	238.476	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 10V, Positive-QTOF	splash10-014j-0219000000-285ffb48b0b81a4a8f46	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 20V, Positive-QTOF	splash10-03dj-2981000000-0d4b9ea36e75423cddfb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 40V, Positive-QTOF	splash10-0cdr-6691000000-66663870a2dc4614cbdd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 10V, Negative-QTOF	splash10-001i-0309000000-7f1a34efda961bf31eaf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 20V, Negative-QTOF	splash10-0lzi-0119000000-3c1c2e88ecbccb20d86b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 40V, Negative-QTOF	splash10-0ap0-3839000000-8a0fc81f4a674c1228d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 10V, Positive-QTOF	splash10-004j-0049000000-d2ee72c82117e7dab640	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 20V, Positive-QTOF	splash10-000j-0189000000-22341482e559f30f2a25	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 40V, Positive-QTOF	splash10-017i-2900000000-f4d7e7d8afc3638e6a75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 10V, Negative-QTOF	splash10-0udi-0009000000-15cb5d851f50bc3319df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 20V, Negative-QTOF	splash10-0uxs-0509000000-2d7577cdcb743c37c674	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al 40V, Negative-QTOF	splash10-053i-0924000000-20a5ef8ee9754f0b3777	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030120

KNApSAcK ID

Not Available

Chemspider ID

4445488

KEGG Compound ID

C14044

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al (HMDB0303973)

MOL for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

3D MOL for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

3D SDF for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

3D-SDF for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

PDB for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

3D PDB for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

SMILES for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

INCHI for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

Structure for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

3D Structure for HMDB0303973 ((3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra