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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:52:29 UTC

Update Date

2021-09-23 05:52:29 UTC

HMDB ID

HMDB0302032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal

Description

(3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal can be found in sweet orange, which makes (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212132D          

 33 34  0  0  0  0            999 V2000
   -4.2723    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9868    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579    0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 11  1  6  0  0  0
  6 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 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

HMDB0302032
     RDKit          3D
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal
 73 74  0  0  0  0  0  0  0  0999 V2000
   12.3609    0.7802    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989    0.4061    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6953    0.2715   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7570   -0.0467   -1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642    0.1947   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    0.3547    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    0.1501   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    0.2816    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.6474    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    0.0510   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0461   -0.0736   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.0255   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.2225   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -0.5948   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.1120   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.3191   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.1791   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3928   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.7642   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.2618   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -0.4450   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2948    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7995   -1.4607   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0993    1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4875   -2.2143    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5115   -0.0295    1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7817    2.1014    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7539    0.0171    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8825    2.2896   -0.2071 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
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  5  6  1  0
  6  7  2  0
  7  8  1  0
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 33 73  1  0
M  END


  Mrv0541 02241212132D          

 33 34  0  0  0  0            999 V2000
   -4.2723    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9868    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579    0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  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>
HMDB0302032

> <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@@]12O[C@]1(C)C[C@@H](O)CC2(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)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/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-,29+,30-/m0/s1

> <INCHI_KEY>
TUSQPOXZYYVVMH-WMRQXDNJSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.6368

> <EXACT_MASS>
448.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.465840654834494

> <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)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
5.670215918333335

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
147.13650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302032
     RDKit          3D
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal
 73 74  0  0  0  0  0  0  0  0999 V2000
   12.3609    0.7802    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989    0.4061    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6953    0.2715   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7570   -0.0467   -1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642    0.1947   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    0.3547    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    0.1501   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    0.2816    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.6474    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    0.0510   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    0.1634    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.0736   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.0255   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.2225   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -0.5948   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.1120   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.3191   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.1791   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3928   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.7642   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.2618   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -0.4450   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2948    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7995   -1.4607   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0993    1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4875   -2.2143    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -0.5590    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5115   -0.0295    1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5687    0.4123    1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032    1.1189    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6475    0.9892   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.2287   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817    2.1014    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7539    0.0171    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474    1.8151    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3821    0.6896    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.4482    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361   -0.0793   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018    0.6293    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772   -0.1348   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -0.0722    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.6512    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.5554    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.2168   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.4347    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.3391   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.2911    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -0.9884   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.3258   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.4148   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.1672    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.5893   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.0938    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -1.6701   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.0684   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -0.8968   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.0158    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.7183   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.2666    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -3.1798    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -2.2135    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8137   -1.3970    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0200    0.2748    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8534   -0.8483    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740    0.7169    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7392    1.2920   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234    2.0437    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011    1.9644   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117    1.5294   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377    0.2597   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579    1.7803    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698    3.0353    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    2.2896   -0.2071 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
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  1
 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
 25 23  1  0
 31 23  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  6
 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      -7.975   1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.309   0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.309  -0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.975  -1.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.641  -0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.641   0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.975   2.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.309   2.145   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.642  -1.705   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.308  -1.705   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.005  -0.330   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.308   1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.974   0.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.640   1.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.307   0.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.027   1.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.361   0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.694   1.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.028   0.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.640   2.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.694   2.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.362   1.375   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.696   0.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.029   1.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.363   0.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.697   1.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.030   0.605   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.364   1.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.698   0.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.031   1.375   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.365   0.605   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.363  -0.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.698  -0.935   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   11                                             
CONECT    6    1    5   11   12                                             
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5    6                                                       
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   22                                                       
CONECT   20   14                                                            
CONECT   21   18                                                            
CONECT   22   19   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   68    0
END

COMPND    HMDB0302032
HETATM    1  C1  UNL     1      12.361   0.780   1.578  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.399   0.406   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.695   0.272  -0.510  1.00  0.00           C  
HETATM    4  O1  UNL     1      13.757  -0.047  -1.719  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.264   0.195  -0.487  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.018   0.355   0.273  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.856   0.150  -0.345  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.566   0.282   0.315  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.407   0.647   1.726  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.456   0.051  -0.414  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.135   0.163   0.178  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.046  -0.074  -0.574  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.714   0.025  -0.029  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.669  -0.222  -0.821  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.895  -0.595  -2.242  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.347  -0.112  -0.232  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.782  -0.319  -0.871  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.085  -0.179  -0.170  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.214  -0.393  -0.834  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.088  -0.764  -2.260  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.484  -0.262  -0.156  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.667  -0.445  -0.693  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.941  -0.295   0.059  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.800  -1.461  -0.263  1.00  0.00           O  
HETATM   25  C23 UNL     1      -7.336  -1.099   1.082  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.487  -2.214   1.638  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.371  -0.559   2.011  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.512  -0.029   1.154  1.00  0.00           C  
HETATM   29  O3  UNL     1     -10.569   0.412   1.962  1.00  0.00           O  
HETATM   30  C27 UNL     1      -9.003   1.119   0.363  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.648   0.989  -0.202  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.640   1.229  -1.717  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.782   2.101   0.396  1.00  0.00           C  
HETATM   34  H1  UNL     1      11.754   0.017   2.114  1.00  0.00           H  
HETATM   35  H2  UNL     1      12.047   1.815   1.767  1.00  0.00           H  
HETATM   36  H3  UNL     1      13.382   0.690   2.001  1.00  0.00           H  
HETATM   37  H4  UNL     1      14.595   0.448   0.041  1.00  0.00           H  
HETATM   38  H5  UNL     1      11.236  -0.079  -1.513  1.00  0.00           H  
HETATM   39  H6  UNL     1      10.002   0.629   1.294  1.00  0.00           H  
HETATM   40  H7  UNL     1       8.877  -0.135  -1.414  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.673  -0.072   2.195  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.948   1.651   1.869  1.00  0.00           H  
HETATM   43  H10 UNL     1       8.313   0.555   2.317  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.572  -0.217  -1.440  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.989   0.435   1.210  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.191  -0.339  -1.606  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.539   0.291   0.988  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.979  -0.988  -2.668  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.259   0.326  -2.751  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.649  -1.415  -2.290  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.256   0.167   0.838  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.754  -0.589  -1.910  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.072   0.094   0.865  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.422  -1.670  -2.360  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.493   0.068  -2.740  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.028  -0.897  -2.792  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.517   0.016   0.911  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.729  -0.718  -1.733  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.480  -2.267   1.190  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.994  -3.180   1.363  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.464  -2.214   2.755  1.00  0.00           H  
HETATM   62  H29 UNL     1      -8.814  -1.397   2.613  1.00  0.00           H  
HETATM   63  H30 UNL     1      -8.020   0.275   2.645  1.00  0.00           H  
HETATM   64  H31 UNL     1      -9.853  -0.848   0.464  1.00  0.00           H  
HETATM   65  H32 UNL     1     -11.274   0.717   1.314  1.00  0.00           H  
HETATM   66  H33 UNL     1      -9.739   1.292  -0.476  1.00  0.00           H  
HETATM   67  H34 UNL     1      -9.123   2.044   1.001  1.00  0.00           H  
HETATM   68  H35 UNL     1      -8.401   1.964  -2.002  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.612   1.529  -1.983  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.938   0.260  -2.171  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.458   1.780   1.427  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.370   3.035   0.515  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.883   2.290  -0.207  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   25   31
CONECT   24   25
CONECT   25   26   27
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

HMDB0302032
     RDKit          3D
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal
 73 74  0  0  0  0  0  0  0  0999 V2000
   12.3609    0.7802    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989    0.4061    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6953    0.2715   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7570   -0.0467   -1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642    0.1947   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    0.3547    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    0.1501   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    0.2816    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.6474    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    0.0510   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    0.1634    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.0736   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.0255   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.2225   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -0.5948   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.1120   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.3191   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.1791   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3928   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.7642   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.2618   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -0.4450   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2948    0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7995   -1.4607   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -1.0993    1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4875   -2.2143    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -0.5590    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5115   -0.0295    1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5687    0.4123    1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032    1.1189    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6475    0.9892   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.2287   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817    2.1014    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7539    0.0171    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474    1.8151    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3821    0.6896    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.4482    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361   -0.0793   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018    0.6293    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772   -0.1348   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -0.0722    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.6512    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.5554    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.2168   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.4347    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.3391   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.2911    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -0.9884   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.3258   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.4148   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.1672    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.5893   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.0938    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -1.6701   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.0684   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -0.8968   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.0158    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.7183   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -2.2666    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -3.1798    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -2.2135    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8137   -1.3970    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0200    0.2748    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8534   -0.8483    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740    0.7169    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7392    1.2920   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234    2.0437    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011    1.9644   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117    1.5294   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377    0.2597   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579    1.7803    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698    3.0353    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    2.2896   -0.2071 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
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  1
 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
 25 23  1  0
 31 23  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  6
 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

Value	Source
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-b,psi-carotenal	Generator
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-β,psi-carotenal	Generator

Chemical Formula

C₃₀H₄₀O₃

Average Molecular Weight

448.6368

Monoisotopic Molecular Weight

448.297745146

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-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@@]12O[C@]1(C)C[C@@H](O)CC2(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)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/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-,29+,30-/m0/s1

InChI Key

TUSQPOXZYYVVMH-WMRQXDNJSA-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
Oxepane
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302032)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

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	6.86	ALOGPS
logP	5.67	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.14 m³·mol⁻¹	ChemAxon
Polarizability	55.47 Å³	ChemAxon
Number of Rings	2	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]+	221.342	32859911
AllCCS	[M+H-H2O]+	219.201	32859911
AllCCS	[M+Na]+	223.884	32859911
AllCCS	[M+NH4]+	223.318	32859911
AllCCS	[M-H]-	211.406	32859911
AllCCS	[M+Na-2H]-	213.616	32859911
AllCCS	[M+HCOO]-	216.211	32859911
DeepCCS	[M-2H]-	252.177	30932474
DeepCCS	[M+Na]+	227.315	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 - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 10V, Positive-QTOF	splash10-001j-1140900000-88f076c6a57440132035	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 20V, Positive-QTOF	splash10-040r-1691300000-a36f214471ffcb76b512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 40V, Positive-QTOF	splash10-066s-8970000000-6ef31e43775fd8ba5679	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 10V, Negative-QTOF	splash10-0002-0000900000-c9489c9ee886c1b1ab83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 20V, Negative-QTOF	splash10-002b-0000900000-276acfb0100781dc25d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 40V, Negative-QTOF	splash10-0f6t-7918600000-ebec514ebcdaf4301785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 10V, Positive-QTOF	splash10-001j-0027900000-999dc9c08a5daa60c286	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 20V, Positive-QTOF	splash10-0002-1111900000-d083ee0306cd088ac34a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 40V, Positive-QTOF	splash10-0ar1-2921000000-dc83daaca19afc9ef21e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 10V, Negative-QTOF	splash10-014i-0000900000-0609b539b1e9b7793e26	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 20V, Negative-QTOF	splash10-014i-0205900000-bc26297a76b2d8cf1297	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal 40V, Negative-QTOF	splash10-0f6w-1019200000-9a12ab159cb36e8dc13d	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

FDB001771

KNApSAcK ID

Not Available

Chemspider ID

59696248

KEGG Compound ID

Not Available

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,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal (HMDB0302032)

MOL for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D MOL for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D SDF for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D-SDF for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

PDB for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D PDB for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

SMILES for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

INCHI for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

Structure for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D Structure for HMDB0302032 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra