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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:50:07 UTC

Update Date

2021-09-23 05:50:08 UTC

HMDB ID

HMDB0302029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apo-8'-capsorubinal

Description

Apo-8'-capsorubinal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Apo-8'-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-8'-capsorubinal can be found in a number of food items such as orange bell pepper, italian sweet red pepper, green bell pepper, and yellow bell pepper, which makes apo-8'-capsorubinal a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212172D          

 33 33  0  0  0  0            999 V2000
   -3.8009    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2134   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2529    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    0.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  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
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END

HMDB0302029
     RDKit          3D
Apo-8'-capsorubinal
 73 73  0  0  0  0  0  0  0  0999 V2000
   12.4678    1.2864    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6055    0.2801    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117   -0.2004    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9971   -1.0424   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -0.1620    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220    0.3335    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   -0.1068    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.3847    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1743   -1.2430   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9062   -0.0005   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9775   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.5927   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.2622   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265    0.8088    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    1.6428    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    0.4492   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9279    0.8046   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121    1.2957    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2007   -1.9232    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5807   -0.9392   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9687   -0.8795   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.3786   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -2.2097   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.9492    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9565    0.9346   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  1  0
  6  7  2  0
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 31 25  1  0
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 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END


  Mrv0541 02241212172D          

 33 33  0  0  0  0            999 V2000
   -3.8009    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2134   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2529    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2756    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8678    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7257    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1547    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    0.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  6  0  0  0
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 17 20  1  0  0  0  0
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 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302029

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1

> <INCHI_KEY>
VDGWCWMBBJYECQ-QNKNFTFASA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.6368

> <EXACT_MASS>
448.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.1539346732669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.371534500666668

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20725097551032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
148.46140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302029
     RDKit          3D
Apo-8'-capsorubinal
 73 73  0  0  0  0  0  0  0  0999 V2000
   12.4678    1.2864    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6055    0.2801    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117   -0.2004    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9971   -1.0424   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -0.1620    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220    0.3335    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   -0.1068    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.3847    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091    1.3592    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -0.1107    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    0.2950    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -0.2221   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.2183    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.2550   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.2430   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.2191   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.1564   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.3959   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.0005   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9775   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.5927   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.2622   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265    0.8088    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    1.6428    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    0.4492   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9279    0.8046   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121    1.2957    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0641    0.5558    1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1805    0.9574    2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1976   -0.8828    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3034   -0.9304   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007   -1.9232    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968   -1.4519   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    0.8674    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336    2.1560    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    1.5316    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8186    0.1564    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532   -0.8804   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675    1.0552    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930   -0.8521   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    2.4030    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    1.2769    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    1.1629    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.8495   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.0152    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.9392   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.9392    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.8795   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.3786   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -2.2097   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.9492    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.8760   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.1094    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.3427   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.9063   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -0.5771   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    1.3221    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.4489   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508    0.0980   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    1.8042   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9565    0.9346   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8783    1.2397   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5622    2.3395    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    0.5929    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5080    1.7997    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2464   -1.0053    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8991   -1.6234    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129   -2.3974   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102   -1.5205    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -2.7507    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004   -0.7460   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.4537   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443   -1.5925   -2.2123 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  1  0
  8 10  2  0
 10 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  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.095   1.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.341   0.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.865  -0.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.325  -0.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.849   0.515   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.805   0.991   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.200  -1.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.325  -2.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.079  -0.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.515   1.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.182   0.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.848   1.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.514   0.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.819   1.285   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.153   0.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.487   1.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.820   0.515   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.515   2.825   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.514  -1.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.820  -1.025   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.154   1.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.488   0.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.821   1.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.155   0.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.489   1.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.822   0.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.156   1.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.490   0.515   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.823   1.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.157   0.515   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.491   1.285   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.489   2.825   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.823   2.825   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7    8                                             
CONECT    5    1    4    9   10                                             
CONECT    6    2                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   20   21                                                  
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20   17                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   25                                                            
CONECT   33   29                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0302029
HETATM    1  C1  UNL     1      12.468   1.286   2.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.605   0.280   0.910  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.912  -0.200   0.480  1.00  0.00           C  
HETATM    4  O1  UNL     1      13.997  -1.042  -0.437  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.505  -0.162   0.343  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.222   0.334   0.792  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.124  -0.107   0.226  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.822   0.385   0.671  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.709   1.359   1.766  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.771  -0.111   0.037  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.421   0.295   0.381  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.366  -0.222  -0.274  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.041   0.218   0.111  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.948  -0.255  -0.499  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.174  -1.243  -1.579  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.651   0.219  -0.069  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.505  -0.156  -0.573  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.732   0.396  -0.049  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.906  -0.001  -0.578  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.837  -0.977  -1.660  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.097   0.593  -0.007  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.276   0.262  -0.463  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.527   0.809   0.053  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.420   1.643   0.991  1.00  0.00           O  
HETATM   25  C23 UNL     1      -7.851   0.449  -0.449  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.928   0.805  -1.920  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.912   1.296   0.247  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.064   0.556   1.563  1.00  0.00           C  
HETATM   29  O3  UNL     1     -10.181   0.957   2.273  1.00  0.00           O  
HETATM   30  C27 UNL     1      -9.198  -0.883   1.060  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.303  -0.930  -0.151  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.201  -1.923   0.109  1.00  0.00           C  
HETATM   33  C30 UNL     1      -9.097  -1.452  -1.345  1.00  0.00           C  
HETATM   34  H1  UNL     1      11.825   0.867   2.830  1.00  0.00           H  
HETATM   35  H2  UNL     1      11.934   2.156   1.564  1.00  0.00           H  
HETATM   36  H3  UNL     1      13.458   1.532   2.391  1.00  0.00           H  
HETATM   37  H4  UNL     1      14.819   0.156   0.939  1.00  0.00           H  
HETATM   38  H5  UNL     1      11.553  -0.880  -0.443  1.00  0.00           H  
HETATM   39  H6  UNL     1      10.167   1.055   1.574  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.193  -0.852  -0.588  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.845   2.403   1.442  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.746   1.277   2.337  1.00  0.00           H  
HETATM   43  H10 UNL     1       8.482   1.163   2.570  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.899  -0.849  -0.774  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.221   1.015   1.156  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.581  -0.939  -1.050  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.908   0.939   0.899  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.969  -0.880  -2.270  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.240  -1.379  -2.146  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.444  -2.210  -1.105  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.605   0.949   0.742  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.516  -0.876  -1.374  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.693   1.109   0.749  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.780  -1.343  -2.066  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.269  -1.906  -1.346  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.202  -0.577  -2.504  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.034   1.322   0.809  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.354  -0.449  -1.261  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.351   0.098  -2.514  1.00  0.00           H  
HETATM   60  H27 UNL     1      -7.416   1.804  -2.007  1.00  0.00           H  
HETATM   61  H28 UNL     1      -8.957   0.935  -2.284  1.00  0.00           H  
HETATM   62  H29 UNL     1      -9.878   1.240  -0.264  1.00  0.00           H  
HETATM   63  H30 UNL     1      -8.562   2.340   0.393  1.00  0.00           H  
HETATM   64  H31 UNL     1      -8.142   0.593   2.163  1.00  0.00           H  
HETATM   65  H32 UNL     1     -10.508   1.800   1.854  1.00  0.00           H  
HETATM   66  H33 UNL     1     -10.246  -1.005   0.736  1.00  0.00           H  
HETATM   67  H34 UNL     1      -8.899  -1.623   1.807  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.813  -2.397  -0.792  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.410  -1.521   0.796  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.675  -2.751   0.717  1.00  0.00           H  
HETATM   71  H38 UNL     1      -9.900  -0.746  -1.628  1.00  0.00           H  
HETATM   72  H39 UNL     1      -9.536  -2.454  -1.113  1.00  0.00           H  
HETATM   73  H40 UNL     1      -8.444  -1.592  -2.212  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    5    5
CONECT    3    4    4   37
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8   40
CONECT    8    9   10   10
CONECT    9   41   42   43
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   16
CONECT   15   48   49   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   21
CONECT   20   54   55   56
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   25
CONECT   25   26   27   31
CONECT   26   59   60   61
CONECT   27   28   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66   67
CONECT   31   32   33
CONECT   32   68   69   70
CONECT   33   71   72   73
END

HMDB0302029
     RDKit          3D
Apo-8'-capsorubinal
 73 73  0  0  0  0  0  0  0  0999 V2000
   12.4678    1.2864    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6055    0.2801    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117   -0.2004    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9971   -1.0424   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -0.1620    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220    0.3335    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   -0.1068    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.3847    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091    1.3592    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -0.1107    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    0.2950    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -0.2221   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.2183    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.2550   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.2430   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.2191   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.1564   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.3959   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.0005   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9775   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.5927   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.2622   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265    0.8088    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    1.6428    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    0.4492   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9279    0.8046   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121    1.2957    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0641    0.5558    1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1805    0.9574    2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1976   -0.8828    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3034   -0.9304   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007   -1.9232    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968   -1.4519   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    0.8674    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336    2.1560    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    1.5316    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8186    0.1564    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532   -0.8804   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675    1.0552    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930   -0.8521   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    2.4030    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    1.2769    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    1.1629    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.8495   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.0152    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.9392   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.9392    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.8795   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.3786   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -2.2097   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.9492    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.8760   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.1094    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.3427   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.9063   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -0.5771   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    1.3221    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.4489   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508    0.0980   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    1.8042   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9565    0.9346   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8783    1.2397   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5622    2.3395    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    0.5929    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5080    1.7997    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2464   -1.0053    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8991   -1.6234    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129   -2.3974   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102   -1.5205    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -2.7507    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004   -0.7460   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5364   -2.4537   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443   -1.5925   -2.2123 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  1  0
  8 10  2  0
 10 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  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₃

Average Molecular Weight

448.6368

Monoisotopic Molecular Weight

448.297745146

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

Not Available

SMILES

O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1

InChI Key

VDGWCWMBBJYECQ-QNKNFTFASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclopentanol
Acryloyl-group
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Alcohol
Organic oxygen compound
Aldehyde
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	6.49	ALOGPS
logP	6.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.46 m³·mol⁻¹	ChemAxon
Polarizability	55.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	221.592	32859911
AllCCS	[M+H-H2O]+	219.444	32859911
AllCCS	[M+Na]+	224.142	32859911
AllCCS	[M+NH4]+	223.574	32859911
AllCCS	[M-H]-	210.898	32859911
AllCCS	[M+Na-2H]-	213.226	32859911
AllCCS	[M+HCOO]-	215.95	32859911
DeepCCS	[M+H]+	222.996	30932474
DeepCCS	[M-H]-	220.888	30932474
DeepCCS	[M-2H]-	254.129	30932474
DeepCCS	[M+Na]+	229.47	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 10V, Positive-QTOF	splash10-001j-0230900000-8b509cccef2325eae1de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 20V, Positive-QTOF	splash10-0059-0595300000-58302e2467f253a3b83b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 40V, Positive-QTOF	splash10-0059-3693100000-94c146fa9575f710ae47	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 10V, Negative-QTOF	splash10-0002-0100900000-f275075a7b8554d9c2a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 20V, Negative-QTOF	splash10-002b-0321900000-fd2bd511ce141430c18a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 40V, Negative-QTOF	splash10-0zfr-6743900000-00783ce53c08c03a917a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 10V, Positive-QTOF	splash10-017j-0237900000-cfd5154a48c93a23b147	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 20V, Positive-QTOF	splash10-00ou-3128900000-53d512ba2558dd6a4c91	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 40V, Positive-QTOF	splash10-0ar0-2932100000-a7ee748b0bef0b24cb41	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 10V, Negative-QTOF	splash10-014i-0001900000-bd33e1b65e273b909bd3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 20V, Negative-QTOF	splash10-014i-0306900000-16dc3fe061b8943ddc8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-capsorubinal 40V, Negative-QTOF	splash10-0ufv-2229100000-5f5d7ebf6320c8206fa8	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

FDB001766

KNApSAcK ID

Not Available

Chemspider ID

24607903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101716228

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 Apo-8'-capsorubinal (HMDB0302029)

MOL for HMDB0302029 (Apo-8'-capsorubinal)

3D MOL for HMDB0302029 (Apo-8'-capsorubinal)

3D SDF for HMDB0302029 (Apo-8'-capsorubinal)

3D-SDF for HMDB0302029 (Apo-8'-capsorubinal)

PDB for HMDB0302029 (Apo-8'-capsorubinal)

3D PDB for HMDB0302029 (Apo-8'-capsorubinal)

SMILES for HMDB0302029 (Apo-8'-capsorubinal)

INCHI for HMDB0302029 (Apo-8'-capsorubinal)

Structure for HMDB0302029 (Apo-8'-capsorubinal)

3D Structure for HMDB0302029 (Apo-8'-capsorubinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra