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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:48 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030913

Secondary Accession Numbers

HMDB30913

Metabolite Identification

Common Name

Cepagenin

Description

Cepagenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Cepagenin.

Structure

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

  Mrv0541 05061305352D          

 32 37  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
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 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0030913
     RDKit          3D
Cepagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -7.6630    0.5811    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    0.8883    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.6999    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6823    0.3884    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6464   -0.3667    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7545    0.4313   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.8303   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    1.8895   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.8879   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    1.0339   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6254    1.1701    0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.3067    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.4942    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -1.8123    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.4085   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.5553   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.6166   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8896    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6076    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1397    0.3179   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1368    2.8313   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.6495   -1.6625 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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 32 74  1  0
M  END

  Mrv0541 05061305352D          

 32 37  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
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 15  2  1  0  0  0  0
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 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
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 25 24  1  0  0  0  0
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 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030913

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3

> <INCHI_KEY>
MHNJMWLWHYJLNF-UHFFFAOYSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.6194

> <EXACT_MASS>
446.303224454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99677260531611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.644789422999999

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.805167329871708

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.260001703153623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501835276837

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
122.7409

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030913
     RDKit          3D
Cepagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -7.6630    0.5811    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    0.8883    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.6999    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    0.7971   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.3884    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.0888    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.3667    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -1.2892    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    1.4341    0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.0572   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.5258   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.3607   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    0.4313   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.8303   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    1.8895   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.8879   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    1.0339   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.3836    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    1.1701    0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.3067    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.4942    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -1.8123    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.4085   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.5553   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.6166   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8896    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6076    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.8873   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -1.8533   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.3907    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.8420   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.0372   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    1.2093    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9530   -0.4814    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005    0.9550   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.4220    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    2.3776    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    2.3302   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.7714    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    0.9709    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.8069    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.9528    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    1.0545   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.6361    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.4501   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.4974   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.3179   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    2.5142   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.1305    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    2.8313   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.6495   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    2.1244   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746   -0.6136    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.0144    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.1683    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.3445    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1066    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8444    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -2.1536   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.1843   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -2.2037   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.5649   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.0188    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.6064    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.6326    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.7641    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -1.3278   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.5149   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -2.5529   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.2301    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -1.7049    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.7119   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.1206   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.4973   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  7  2  1  0
 30 10  1  0
 31  5  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.344  -8.387   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.047  -6.825   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   16                                                       
CONECT    6    5   18                                                       
CONECT    7    8   19                                                       
CONECT    8    7   25                                                       
CONECT    9   16   17                                                       
CONECT   10   17   23                                                       
CONECT   11   20   22                                                       
CONECT   12   21   27                                                       
CONECT   13   14   31                                                       
CONECT   14    1   13   21                                                  
CONECT   15    2   24   27                                                  
CONECT   16    5    9   26                                                  
CONECT   17    9   10   28                                                  
CONECT   18    6   19   20                                                  
CONECT   19    7   18   26                                                  
CONECT   20   11   18   25                                                  
CONECT   21   12   14   29                                                  
CONECT   22   11   24   32                                                  
CONECT   23   10   26   30                                                  
CONECT   24   15   22   25                                                  
CONECT   25    3    8   20   24                                             
CONECT   26    4   16   19   23                                             
CONECT   27   12   15   31   32                                             
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   13   27                                                       
CONECT   32   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0030913
HETATM    1  C1  UNL     1      -7.663   0.581   0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.415   0.888   1.236  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.484   1.700   0.360  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.720   0.797  -0.378  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.682   0.388   0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.189   0.089   1.797  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.646  -0.367   1.638  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.773  -1.289   0.628  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.734   1.434   0.422  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.801   1.057  -0.472  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.399   1.526  -0.317  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.294   0.361  -1.053  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.754   0.431  -1.077  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.184   1.830  -0.684  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.665   1.890  -0.822  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.454   0.888  -0.557  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.922   1.034  -0.721  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.543   0.384   0.507  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.625   1.170   0.953  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.583   0.307   1.660  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.338  -0.494   1.382  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.584  -1.812   1.763  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.926  -0.408  -0.083  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.705  -1.555  -0.762  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.478  -0.617  -0.296  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.676  -0.890   0.952  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.433  -1.608   0.518  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.370  -0.887  -0.542  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.514  -1.853  -1.698  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.589  -0.391   0.046  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.940  -0.842  -0.158  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.443  -1.037  -1.535  1.00  0.00           C  
HETATM   33  H1  UNL     1      -8.484   1.209   0.932  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.953  -0.481   0.487  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.601   0.955  -0.583  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.623   1.422   2.203  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.840   2.378   0.961  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.117   2.330  -0.322  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.634  -0.771   2.194  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.159   0.971   2.456  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.038  -0.807   2.568  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.489  -1.953   0.775  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.077   1.054  -1.526  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.061   1.636   0.715  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.246   2.450  -0.888  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.093   0.497  -2.110  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.140   0.318  -2.139  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.763   2.514  -1.464  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.851   2.130   0.328  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.137   2.831  -1.170  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.314   0.650  -1.663  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.217   2.124  -0.688  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.975  -0.614   0.294  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.700   2.014   0.409  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.116  -0.168   2.500  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.348   1.345   1.989  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.552  -0.107   2.059  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.334  -1.844   2.390  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.974  -2.154  -1.382  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.450  -1.184  -1.462  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.206  -2.204  -0.023  1.00  0.00           H  
HETATM   62  H30 UNL     1       2.356  -1.565  -0.910  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.461  -0.019   1.555  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.264  -1.606   1.560  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.737  -2.633   0.215  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.181  -1.764   1.454  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.477  -1.328  -2.674  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.396  -2.515  -1.584  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.349  -2.553  -1.704  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.435  -0.230   1.157  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.206  -1.705   0.507  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.771  -0.712  -2.347  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.750  -2.121  -1.646  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.414  -0.497  -1.754  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    7   36
CONECT    3    4   37   38
CONECT    4    5
CONECT    5    6    9   31
CONECT    6    7   39   40
CONECT    7    8   41
CONECT    8   42
CONECT    9   10
CONECT   10   11   30   43
CONECT   11   12   44   45
CONECT   12   13   28   46
CONECT   13   14   25   47
CONECT   14   15   48   49
CONECT   15   16   16   50
CONECT   16   17   23
CONECT   17   18   51   52
CONECT   18   19   20   53
CONECT   19   54
CONECT   20   21   55   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   25
CONECT   24   59   60   61
CONECT   25   26   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   30
CONECT   29   67   68   69
CONECT   30   31   70
CONECT   31   32   71
CONECT   32   72   73   74
END

HMDB0030913
     RDKit          3D
Cepagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -7.6630    0.5811    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    0.8883    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.6999    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    0.7971   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.3884    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.0888    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.3667    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -1.2892    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    1.4341    0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.0572   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.5258   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.3607   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    0.4313   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.8303   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    1.8895   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.8879   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    1.0339   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.3836    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    1.1701    0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.3067    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.4942    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -1.8123    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.4085   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.5553   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.6166   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8896    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6076    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.8873   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -1.8533   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.3907    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.8420   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.0372   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    1.2093    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9530   -0.4814    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005    0.9550   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.4220    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    2.3776    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    2.3302   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.7714    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    0.9709    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -0.8069    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.9528    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    1.0545   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.6361    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.4501   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.4974   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.3179   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    2.5142   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.1305    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    2.8313   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    0.6495   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    2.1244   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746   -0.6136    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.0144    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.1683    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.3445    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1066    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8444    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -2.1536   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.1843   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -2.2037   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.5649   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.0188    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.6064    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.6326    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.7641    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -1.3278   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.5149   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -2.5529   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.2301    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -1.7049    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.7119   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.1206   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.4973   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  7  2  1  0
 30 10  1  0
 31  5  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2a-Hydroxyalantolactone	HMDB
2Α-hydroxyalantolactone	HMDB
2-Hydroxyalantolactone	HMDB
2alpha-Hydroxy alantolactone	HMDB

Chemical Formula

C₂₇H₄₂O₅

Average Molecular Weight

446.6194

Monoisotopic Molecular Weight

446.303224454

IUPAC Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

Traditional Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

CAS Registry Number

114317-59-8

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

InChI Identifier

InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3

InChI Key

MHNJMWLWHYJLNF-UHFFFAOYSA-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
Spirostane skeleton
24-hydroxysteroid
3-hydroxy-delta-5-steroid
1-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Steroid
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030913)

Source

Endogenous

Endogenous (HMDB: HMDB0030913)

Plant

Plant (HMDB: HMDB0030913)

Animal

Animal (HMDB: HMDB0030913)

Exogenous

Food

Food (HMDB: HMDB0030913)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0030913)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030913)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030913)

Lipid metabolism pathway (HMDB: HMDB0030913)

Cellular process

Cell signaling (HMDB: HMDB0030913)

Biochemical process

Lipid transport (HMDB: HMDB0030913)

Role

Biological role

Energy source (HMDB: HMDB0030913)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030913)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °C	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
Water Solubility	0.018 g/L	ALOGPS
logP	1.83	ALOGPS
logP	2.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.74 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	204.293	31661259
DarkChem	[M-H]-	196.418	31661259
DeepCCS	[M-2H]-	241.293	30932474
DeepCCS	[M+Na]+	216.712	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.6	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	212.0	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cepagenin	CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	3101.5	Standard polar	33892256
Cepagenin	CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	3247.1	Standard non polar	33892256
Cepagenin	CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1	3788.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cepagenin,1TMS,isomer #1	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O[Si](C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	3698.6	Semi standard non polar	33892256
Cepagenin,1TMS,isomer #2	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3686.8	Semi standard non polar	33892256
Cepagenin,1TMS,isomer #3	CC1COC2(CC1O[Si](C)(C)C)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C	3719.5	Semi standard non polar	33892256
Cepagenin,2TMS,isomer #1	CC1COC2(CC1O[Si](C)(C)C)OC1CC3C4CC=C5CC(O[Si](C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	3642.7	Semi standard non polar	33892256
Cepagenin,2TMS,isomer #2	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3630.6	Semi standard non polar	33892256
Cepagenin,2TMS,isomer #3	CC1COC2(CC1O[Si](C)(C)C)OC1CC3C4CC=C5CC(O)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3623.6	Semi standard non polar	33892256
Cepagenin,3TMS,isomer #1	CC1COC2(CC1O[Si](C)(C)C)OC1CC3C4CC=C5CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3552.8	Semi standard non polar	33892256
Cepagenin,1TBDMS,isomer #1	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	3935.0	Semi standard non polar	33892256
Cepagenin,1TBDMS,isomer #2	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	3915.8	Semi standard non polar	33892256
Cepagenin,1TBDMS,isomer #3	CC1COC2(CC1O[Si](C)(C)C(C)(C)C)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C	3968.4	Semi standard non polar	33892256
Cepagenin,2TBDMS,isomer #1	CC1COC2(CC1O[Si](C)(C)C(C)(C)C)OC1CC3C4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	4109.4	Semi standard non polar	33892256
Cepagenin,2TBDMS,isomer #2	CC1COC2(CC1O)OC1CC3C4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	4085.1	Semi standard non polar	33892256
Cepagenin,2TBDMS,isomer #3	CC1COC2(CC1O[Si](C)(C)C(C)(C)C)OC1CC3C4CC=C5CC(O)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	4076.2	Semi standard non polar	33892256
Cepagenin,3TBDMS,isomer #1	CC1COC2(CC1O[Si](C)(C)C(C)(C)C)OC1CC3C4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	4219.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cepagenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0114900000-1756bea9352df7cfadcc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cepagenin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2301359000-d9a6a677ccb172c011c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cepagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cepagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 10V, Positive-QTOF	splash10-01t9-1011900000-435a494dba1729d80caf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 20V, Positive-QTOF	splash10-00kf-9082600000-13894cddc77992db7811	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 40V, Positive-QTOF	splash10-00xv-9076100000-4085c48f9c1d40e29860	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 10V, Negative-QTOF	splash10-0005-8001900000-3f5af64dd4624a4aa274	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 20V, Negative-QTOF	splash10-0a70-2009500000-57a6392784ce559465b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 40V, Negative-QTOF	splash10-066r-9006000000-66a42391bc7e14280813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 10V, Positive-QTOF	splash10-002b-0000900000-889570551d6175d0980d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 20V, Positive-QTOF	splash10-0a4i-0039800000-47bb2986ff3736b1cd5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 40V, Positive-QTOF	splash10-066s-1896000000-fd368beb0a53b1495a31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 10V, Negative-QTOF	splash10-0002-0000900000-cab8b24b67725b213443	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 20V, Negative-QTOF	splash10-0udj-0002900000-482dabcd5406f3803efe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepagenin 40V, Negative-QTOF	splash10-0cfv-1006900000-4391c39100addcba904e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB002879

KNApSAcK ID

C00012895

Chemspider ID

3255526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13939863

PDB ID

Not Available

ChEBI ID

172067

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cepagenin (HMDB0030913)

MOL for HMDB0030913 (Cepagenin)

3D MOL for HMDB0030913 (Cepagenin)

3D SDF for HMDB0030913 (Cepagenin)

3D-SDF for HMDB0030913 (Cepagenin)

PDB for HMDB0030913 (Cepagenin)

3D PDB for HMDB0030913 (Cepagenin)

SMILES for HMDB0030913 (Cepagenin)

INCHI for HMDB0030913 (Cepagenin)

Structure for HMDB0030913 (Cepagenin)

3D Structure for HMDB0030913 (Cepagenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra