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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:57:25 UTC

Update Date

2021-09-23 17:57:25 UTC

HMDB ID

HMDB0302460

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxycapsanthin-5,6-epoxide

Description

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.

Structure

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


  Mrv0541 02241212522D          

 44 46  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
 24 44  1  0  0  0  0
  1 44  1  0  0  0  0
M  END

HMDB0302460
     RDKit          3D
5-Hydroxycapsanthin-5,6-epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
   -1.5470   -3.1401   -2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.0031   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212522D          

 44 46  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  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
 24  1  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
 13 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 36 33  1  6  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
 24 44  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302460

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1

> <INCHI_KEY>
MTJZYEYMGZZYQD-OPMFDOCVSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.8431

> <EXACT_MASS>
602.397124838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.58290264742661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
7.698862365000001

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.885500153912101

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06402129123936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
190.06740000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302460
     RDKit          3D
5-Hydroxycapsanthin-5,6-epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
   -1.5470   -3.1401   -2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.0031   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.4610   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -1.1107   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -0.4352   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6127   -0.4047   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252   -1.9097   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228   -0.3819   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6128    0.1372    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9434    0.3185    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1496    0.8440    2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    0.0475    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1889    0.4633   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2183    1.0219    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2583    0.1905    1.7711 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4999    0.7881    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2578   -1.1329    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7876   -1.2832    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0668   -1.9206    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6525   -2.2291   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -1.2386   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -1.4945   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -0.4498   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.8142   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.0580    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    1.0326    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0473   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    0.7772    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    0.8113    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967    1.6953    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    2.5030    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    1.7947    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    1.8820    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2516    1.3314    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    1.4971    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    0.2074    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842   -0.4799    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046   -0.5774   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2639    0.4145   -1.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8001   -0.2569   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    1.5356   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536    1.5516   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    0.5722   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404    2.9300   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.4545   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -4.0034   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -2.9628   -3.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.4812   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.2140   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4800    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -2.5671   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -1.5443   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.7629   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6714   -0.6688   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    0.4490    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6485    1.3987   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8785   -0.3800   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2575    0.6558   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6953    1.7024    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6567    1.6914    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9517   -0.0320    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3539    1.7867    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5790   -1.9741    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9197   -1.1034    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6984   -1.9145    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0692   -1.4319    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950   -2.9664    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8283   -3.2487   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3534   -2.0621   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6095   -2.2299   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -0.4087   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.1707   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0620   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -1.5276   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.5756    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.4301    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.9435    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450   -0.7231   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    1.4425    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    0.2184    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    3.1297    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.8392    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.2419    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623    2.3417    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272    2.8630    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822   -0.9924    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462   -1.1648    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499   -1.1731   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293    0.8649   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3258    0.3741   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261    2.4760   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338    1.3311   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    1.0468   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062    0.0907   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359   -0.2024   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    2.8799   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    3.6627   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759    3.3246   -2.2553 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 10  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 18 12  1  0
 36 34  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  1
 40 90  1  0
 41 91  1  0
 41 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  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     -13.198   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.864   2.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.530   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.197   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.863   2.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.529   2.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.196   2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.862   2.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.528   2.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.195   2.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   2.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.806   2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.140   2.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.474   2.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.808   2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.141   2.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.475   2.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.809   2.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.531   2.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.865   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.865   0.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.531  -0.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.198   0.628   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.864  -0.142   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -17.199  -0.142   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.620   4.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.761   4.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.197   4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.862   4.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.806   0.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.141   0.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.142   2.938   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.142   4.478   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.940   2.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.476   2.168   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.476   0.628   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.940   0.152   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.846   1.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.476   3.708   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.230  -0.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.104   1.327   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.386   1.398   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.864   1.398   0.000  0.00  0.00           O+0
CONECT    1    2   24   20   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20    1   21   27   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25   44                                             
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   19   36   34                                                  
CONECT   34   33                                                            
CONECT   35   36   39                                                       
CONECT   36   33   35   37   40                                             
CONECT   37   36   38   41   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   35   43                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   39                                                            
CONECT   44   24    1                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0302460
HETATM    1  C1  UNL     1      -1.547  -3.140  -2.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.940  -2.003  -1.447  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.217  -1.461  -1.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.356  -1.111  -0.738  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.398  -0.435  -0.273  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.613  -0.405  -0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.625  -1.910  -1.328  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.023  -0.382  -0.243  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.613   0.137   0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.943   0.319   1.166  1.00  0.00           C  
HETATM   11  O1  UNL     1     -10.150   0.844   2.367  1.00  0.00           O  
HETATM   12  C11 UNL     1     -11.200   0.047   0.452  1.00  0.00           C  
HETATM   13  C12 UNL     1     -11.189   0.463  -1.006  1.00  0.00           C  
HETATM   14  C13 UNL     1     -12.218   1.022   1.096  1.00  0.00           C  
HETATM   15  C14 UNL     1     -13.258   0.191   1.771  1.00  0.00           C  
HETATM   16  O2  UNL     1     -14.500   0.788   1.782  1.00  0.00           O  
HETATM   17  C15 UNL     1     -13.258  -1.133   1.035  1.00  0.00           C  
HETATM   18  C16 UNL     1     -11.788  -1.283   0.687  1.00  0.00           C  
HETATM   19  C17 UNL     1     -11.067  -1.921   1.855  1.00  0.00           C  
HETATM   20  C18 UNL     1     -11.652  -2.229  -0.492  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.904  -1.239  -0.946  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.464  -1.494  -1.143  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.307  -0.450  -0.386  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.655  -0.814  -0.657  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.457   0.058   0.094  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.751   1.033   0.890  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.872  -0.047  -0.051  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.571   0.777   0.711  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.004   0.811   0.672  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.597   1.695   1.521  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.740   2.503   2.385  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.998   1.795   1.327  1.00  0.00           C  
HETATM   33  C31 UNL     1      10.166   1.882   1.170  1.00  0.00           C  
HETATM   34  C32 UNL     1      11.252   1.331   0.389  1.00  0.00           C  
HETATM   35  O3  UNL     1      12.551   1.497   0.915  1.00  0.00           O  
HETATM   36  C33 UNL     1      12.013   0.207   0.763  1.00  0.00           C  
HETATM   37  O4  UNL     1      11.884  -0.480   1.936  1.00  0.00           O  
HETATM   38  C34 UNL     1      12.605  -0.577  -0.399  1.00  0.00           C  
HETATM   39  C35 UNL     1      13.264   0.414  -1.322  1.00  0.00           C  
HETATM   40  O5  UNL     1      13.800  -0.257  -2.404  1.00  0.00           O  
HETATM   41  C36 UNL     1      12.375   1.536  -1.788  1.00  0.00           C  
HETATM   42  C37 UNL     1      11.054   1.552  -1.101  1.00  0.00           C  
HETATM   43  C38 UNL     1      10.075   0.572  -1.643  1.00  0.00           C  
HETATM   44  C39 UNL     1      10.440   2.930  -1.229  1.00  0.00           C  
HETATM   45  H1  UNL     1      -0.506  -3.455  -1.867  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.230  -4.003  -2.048  1.00  0.00           H  
HETATM   47  H3  UNL     1      -1.442  -2.963  -3.317  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.892  -2.481  -1.782  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.594   0.214  -0.751  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.068   0.480   0.499  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.394  -2.567  -0.560  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.921  -1.544  -2.008  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.624  -1.763  -1.706  1.00  0.00           H  
HETATM   54  H10 UNL     1      -8.671  -0.669  -1.012  1.00  0.00           H  
HETATM   55  H11 UNL     1      -7.829   0.449   1.603  1.00  0.00           H  
HETATM   56  H12 UNL     1     -10.649   1.399  -1.156  1.00  0.00           H  
HETATM   57  H13 UNL     1     -10.879  -0.380  -1.664  1.00  0.00           H  
HETATM   58  H14 UNL     1     -12.258   0.656  -1.324  1.00  0.00           H  
HETATM   59  H15 UNL     1     -11.695   1.702   1.814  1.00  0.00           H  
HETATM   60  H16 UNL     1     -12.657   1.691   0.339  1.00  0.00           H  
HETATM   61  H17 UNL     1     -12.952  -0.032   2.812  1.00  0.00           H  
HETATM   62  H18 UNL     1     -14.354   1.787   1.833  1.00  0.00           H  
HETATM   63  H19 UNL     1     -13.579  -1.974   1.669  1.00  0.00           H  
HETATM   64  H20 UNL     1     -13.920  -1.103   0.148  1.00  0.00           H  
HETATM   65  H21 UNL     1     -11.698  -1.914   2.742  1.00  0.00           H  
HETATM   66  H22 UNL     1     -10.069  -1.432   2.043  1.00  0.00           H  
HETATM   67  H23 UNL     1     -10.795  -2.966   1.592  1.00  0.00           H  
HETATM   68  H24 UNL     1     -11.828  -3.249  -0.035  1.00  0.00           H  
HETATM   69  H25 UNL     1     -12.353  -2.062  -1.306  1.00  0.00           H  
HETATM   70  H26 UNL     1     -10.609  -2.230  -0.868  1.00  0.00           H  
HETATM   71  H27 UNL     1      -1.318  -0.409  -0.351  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.017  -2.171  -1.649  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.559   0.062  -0.105  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.094  -1.528  -1.243  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.794   0.576   1.304  1.00  0.00           H  
HETATM   76  H32 UNL     1       3.299   1.430   1.789  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.441   1.944   0.311  1.00  0.00           H  
HETATM   78  H34 UNL     1       5.345  -0.723  -0.715  1.00  0.00           H  
HETATM   79  H35 UNL     1       5.006   1.443   1.349  1.00  0.00           H  
HETATM   80  H36 UNL     1       7.640   0.218   0.061  1.00  0.00           H  
HETATM   81  H37 UNL     1       6.067   3.130   1.710  1.00  0.00           H  
HETATM   82  H38 UNL     1       6.067   1.839   2.987  1.00  0.00           H  
HETATM   83  H39 UNL     1       7.265   3.242   3.011  1.00  0.00           H  
HETATM   84  H40 UNL     1       9.162   2.342   2.607  1.00  0.00           H  
HETATM   85  H41 UNL     1      10.527   2.863   1.670  1.00  0.00           H  
HETATM   86  H42 UNL     1      11.082  -0.992   2.091  1.00  0.00           H  
HETATM   87  H43 UNL     1      13.446  -1.165   0.053  1.00  0.00           H  
HETATM   88  H44 UNL     1      11.850  -1.173  -0.862  1.00  0.00           H  
HETATM   89  H45 UNL     1      14.129   0.865  -0.750  1.00  0.00           H  
HETATM   90  H46 UNL     1      14.326   0.374  -2.991  1.00  0.00           H  
HETATM   91  H47 UNL     1      12.926   2.476  -1.803  1.00  0.00           H  
HETATM   92  H48 UNL     1      12.134   1.331  -2.875  1.00  0.00           H  
HETATM   93  H49 UNL     1       9.111   1.047  -2.000  1.00  0.00           H  
HETATM   94  H50 UNL     1      10.506   0.091  -2.562  1.00  0.00           H  
HETATM   95  H51 UNL     1       9.736  -0.202  -0.925  1.00  0.00           H  
HETATM   96  H52 UNL     1       9.333   2.880  -1.076  1.00  0.00           H  
HETATM   97  H53 UNL     1      10.909   3.663  -0.541  1.00  0.00           H  
HETATM   98  H54 UNL     1      10.576   3.325  -2.255  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   11   12
CONECT   12   13   14   18
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86
CONECT   38   39   87   88
CONECT   39   40   41   89
CONECT   40   90
CONECT   41   42   91   92
CONECT   42   43   44
CONECT   43   93   94   95
CONECT   44   96   97   98
END

HMDB0302460
     RDKit          3D
5-Hydroxycapsanthin-5,6-epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
   -1.5470   -3.1401   -2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.0031   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.4610   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -1.1107   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -0.4352   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6127   -0.4047   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252   -1.9097   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228   -0.3819   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6128    0.1372    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9434    0.3185    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1496    0.8440    2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    0.0475    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1889    0.4633   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2183    1.0219    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2639    0.4145   -1.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0747    0.5722   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0939   -1.5276   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.5756    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.4301    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.9435    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450   -0.7231   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6400    0.2184    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    3.1297    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.8392    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1623    2.3417    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272    2.8630    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822   -0.9924    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462   -1.1648    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499   -1.1731   -0.8625 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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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₅₄O₅

Average Molecular Weight

602.8431

Monoisotopic Molecular Weight

602.397124838

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C

InChI Identifier

InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1

InChI Key

MTJZYEYMGZZYQD-OPMFDOCVSA-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
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Oxirane
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	6.96	ALOGPS
logP	7.7	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	190.07 m³·mol⁻¹	ChemAxon
Polarizability	73.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.1	32859911
AllCCS	[M+H-H2O]+	260.59	32859911
AllCCS	[M+Na]+	263.883	32859911
AllCCS	[M+NH4]+	263.487	32859911
AllCCS	[M-H]-	242.928	32859911
AllCCS	[M+Na-2H]-	247.834	32859911
AllCCS	[M+HCOO]-	253.345	32859911
DeepCCS	[M-2H]-	283.215	30932474
DeepCCS	[M+Na]+	257.363	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 - 5-Hydroxycapsanthin-5,6-epoxide 10V, Positive-QTOF	splash10-00kr-0110392000-9bfb6109e2e5215c3c11	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 20V, Positive-QTOF	splash10-07vs-0553940000-973f355a1b90841acfd9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 40V, Positive-QTOF	splash10-06vi-1973500000-b58f347865a625dd4f85	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 10V, Negative-QTOF	splash10-0udi-0300149000-6590eb680faa69474381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 20V, Negative-QTOF	splash10-0f89-0400394000-b8757be5effeec7cffbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 40V, Negative-QTOF	splash10-052s-2600390000-5a0320ebff1f028e5f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 10V, Positive-QTOF	splash10-0zfs-0000091000-88ddeac5864351400bc8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 20V, Positive-QTOF	splash10-014j-0122590000-288faa5da7da3bf2bb0c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 40V, Positive-QTOF	splash10-053s-0906520000-5c4a4bfb39153d79da57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 10V, Negative-QTOF	splash10-0udi-0021019000-95a65c768070c126b318	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 20V, Negative-QTOF	splash10-0udi-0344079000-5e65f5cd113dffd02239	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxycapsanthin-5,6-epoxide 40V, Negative-QTOF	splash10-0f79-1957440000-d7a3936692fa0a45d6ce	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

FDB004639

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 5-Hydroxycapsanthin-5,6-epoxide (HMDB0302460)

MOL for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

3D MOL for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

3D SDF for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

3D-SDF for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

PDB for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

3D PDB for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

SMILES for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

INCHI for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

Structure for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

3D Structure for HMDB0302460 (5-Hydroxycapsanthin-5,6-epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra