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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:23:25 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034532

Secondary Accession Numbers

HMDB34532

Metabolite Identification

Common Name

Camelliagenin C

Description

Camelliagenin C 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 Camelliagenin C.

Structure

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


  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    6.9163    3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    2.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0034532
     RDKit          3D
Camelliagenin C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.7968    0.6550    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.6766    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7061    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -0.6328    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5985    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.4962   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.8470   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.2157   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -1.2586   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -1.8539   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -2.2696   -2.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.5918   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.1314   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.4503   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.3829    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    0.9970    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.2785    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.1473    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.0051    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.3453    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.0215    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    1.7509    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.6684    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.2545    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.2167   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.5860    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.3367   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.2744   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.0897   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -1.0715   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.4657   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.2487   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.7338   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.0895    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2321    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.5643    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.2641    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.6816    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428    1.3364    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7066   -1.0215   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1267    0.6327   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    1.3466    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.2663    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.1026    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.7460    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.1586    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -1.5696    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.1507    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.5629    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.7950    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.3972    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.3322    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0676    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    2.1980    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -2.4071    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -1.8437   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -1.6773    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.2616   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3699   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    0.8012   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.9116   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.2736   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
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 31 32  1  0
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 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  7  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
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 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
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 21 63  1  0
 21 64  1  0
 22 65  1  0
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 24 68  1  0
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 27 72  1  0
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 29 75  1  0
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 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    6.9163    3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6702   -0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    2.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034532

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3

> <INCHI_KEY>
SPCSEMLFKVZFJN-UHFFFAOYSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.715

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.64215500039565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8,9-triol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.379976386999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.433427565859919

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.975685887568734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
138.48769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034532
     RDKit          3D
Camelliagenin C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.7968    0.6550    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.6766    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7061    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -0.6328    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5985    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.4962   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.8470   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.2157   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -1.2586   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -1.8539   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -2.2696   -2.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.5918   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.1314   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.4503   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.3829    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    0.9970    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.2785    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.1473    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.0051    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.3453    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.0215    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    1.7509    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.6684    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.2545    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.2167   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.5860    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.3367   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.2744   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.0897   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -1.0715   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.4657   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.2487   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.7338   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.0895    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2321    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.5643    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.2641    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.6816    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428    1.3364    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474    2.6711    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    1.9331    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1670    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -0.5780   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.1342    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -3.3284   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    0.5522   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    0.2935   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.0215   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -2.8312   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1493   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.1410   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -2.1328   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.3829   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.2640   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.6327   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    1.3466    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.2663    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.1026    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.7460    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.1586    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -1.5696    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.1507    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.5629    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.7950    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.3972    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.3322    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0676    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    2.1980    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -2.4071    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -1.8437   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -1.6773    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.2616   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3699   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    0.8012   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.9116   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.2736   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -2.0611   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.2492   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.2431   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.8514   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.3418   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.2392   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.4907    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    2.0225    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.7747   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  7  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
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 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  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      12.910   7.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931   7.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.252   2.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.908  -2.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.933   2.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.253  -0.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.920   3.810   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.586   3.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.586  -1.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.585   0.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.919   1.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.920  -0.810   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.587   5.350   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.254   5.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.587   0.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.928  -2.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.254   2.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.253   3.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.587   3.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.252  -0.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.586   1.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.585  -0.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.254   3.810   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.921   1.500   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.921   6.120   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.252   0.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.919  -1.580   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.920   0.730   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.253   1.500   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.921   3.040   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.455  -4.207   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.588   3.040   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.251  -1.580   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.786   3.971   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.254   0.730   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   18                                                       
CONECT    8    7   21                                                       
CONECT    9   12   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12    9   28                                                       
CONECT   13   19   25                                                       
CONECT   14   23   25                                                       
CONECT   15   24   29                                                       
CONECT   16   27   31                                                       
CONECT   17   30   32                                                       
CONECT   18    7   19   29                                                  
CONECT   19   13   18   30                                                  
CONECT   20    9   26   27                                                  
CONECT   21    8   26   28                                                  
CONECT   22   10   27   33                                                  
CONECT   23   14   30   34                                                  
CONECT   24   15   30   35                                                  
CONECT   25    1    2   13   14                                             
CONECT   26    3   11   20   21                                             
CONECT   27    4   16   20   22                                             
CONECT   28    5   12   21   29                                             
CONECT   29    6   15   18   28                                             
CONECT   30   17   19   23   24                                             
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034532
HETATM    1  C1  UNL     1      -4.797   0.655   2.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.069   0.677   1.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.157   1.706   0.943  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.522  -0.633   0.666  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.539  -1.599   0.098  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.157  -2.496  -0.762  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.388  -0.847  -0.658  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.233  -0.216  -1.767  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.829  -1.259  -2.492  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.412  -1.854  -1.134  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.703  -2.270  -2.465  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.947  -1.592  -0.936  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.623  -0.131  -0.868  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.991   0.450  -2.213  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.401   0.383   0.285  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.836   0.997   1.293  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.609   1.279   1.480  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.296   0.147   0.704  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.737  -0.005   0.990  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.893  -1.345   1.746  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.317   1.021   1.947  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.516   1.751   1.340  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.541   0.668   1.081  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.763   1.255   0.756  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.042  -0.217  -0.041  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.587  -1.586   0.169  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.720   0.337  -1.308  1.00  0.00           C  
HETATM   28  O5  UNL     1       7.101   0.274  -1.198  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.578  -0.090  -0.239  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.942  -1.071  -1.149  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.677  -0.466  -1.722  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.830   0.249  -0.714  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.868   1.734  -1.150  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.885   0.089   0.361  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.796   1.232   0.522  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.215   1.564   3.137  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.256  -0.264   3.089  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.712   0.682   2.876  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.843   1.336   0.147  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.747   2.671   0.573  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.705   1.933   1.882  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.958  -1.167   1.573  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.409  -0.578  -0.010  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.031  -2.134   0.907  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.451  -3.328  -0.310  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.781   0.552  -2.352  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.129   0.294  -1.293  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.707  -1.021  -2.846  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.614  -2.831  -0.584  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.257  -3.149  -2.643  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.584  -2.141  -0.016  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.461  -2.133  -1.772  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.574   1.383  -2.161  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.606  -0.264  -2.839  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.127   0.633  -2.887  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.510   1.347   2.091  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.942   2.266   1.298  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.782   1.103   2.593  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.719  -0.746   1.111  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.341  -1.159   2.721  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.903  -1.570   2.034  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.307  -2.151   1.274  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.732   0.563   2.880  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.638   1.795   2.275  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.898   2.397   2.175  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.248   2.332   0.454  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.633   0.068   2.004  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.751   2.198   1.035  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.851  -2.407   0.011  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.414  -1.844  -0.563  1.00  0.00           H  
HETATM   71  H36 UNL     1       6.121  -1.677   1.161  1.00  0.00           H  
HETATM   72  H37 UNL     1       5.441  -0.262  -2.200  1.00  0.00           H  
HETATM   73  H38 UNL     1       5.434   1.370  -1.498  1.00  0.00           H  
HETATM   74  H39 UNL     1       7.475   0.801  -1.934  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.450   0.912  -0.761  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.685  -1.274  -1.977  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.757  -2.061  -0.693  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.203  -1.249  -2.306  1.00  0.00           H  
HETATM   79  H44 UNL     1       2.074   0.243  -2.514  1.00  0.00           H  
HETATM   80  H45 UNL     1       1.228   1.851  -2.192  1.00  0.00           H  
HETATM   81  H46 UNL     1       1.564   2.342  -0.548  1.00  0.00           H  
HETATM   82  H47 UNL     1      -0.100   2.239  -1.073  1.00  0.00           H  
HETATM   83  H48 UNL     1      -3.020  -0.491   1.367  1.00  0.00           H  
HETATM   84  H49 UNL     1      -3.439   2.023   1.233  1.00  0.00           H  
HETATM   85  H50 UNL     1      -4.088   1.775  -0.382  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   35
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6    7   44
CONECT    6   45
CONECT    7    8   10   34
CONECT    8    9   46   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50
CONECT   12   13   51   52
CONECT   13   14   15   32
CONECT   14   53   54   55
CONECT   15   16   16   34
CONECT   16   17   56
CONECT   17   18   57   58
CONECT   18   19   32   59
CONECT   19   20   21   29
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   29
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   74
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33
CONECT   33   80   81   82
CONECT   34   35   83
CONECT   35   84   85
END

HMDB0034532
     RDKit          3D
Camelliagenin C
 85 89  0  0  0  0  0  0  0  0999 V2000
   -4.7968    0.6550    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.6766    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.7061    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -0.6328    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5985    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.4962   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.8470   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.2157   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -1.2586   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -1.8539   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -2.2696   -2.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -1.5918   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.1314   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.4503   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.3829    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    0.9970    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.2785    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.1473    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.0051    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.3453    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.0215    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    1.7509    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.6684    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.2545    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.2167   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.5860    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.3367   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.2744   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.0897   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -1.0715   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.4657   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.2487   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.7338   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.0895    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2321    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.5643    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.2641    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.6816    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428    1.3364    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474    2.6711    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    1.9331    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1670    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -0.5780   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.1342    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -3.3284   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    0.5522   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    0.2935   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.0215   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -2.8312   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1493   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.1410   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -2.1328   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.3829   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.2640   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.6327   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    1.3466    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.2663    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.1026    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.7460    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.1586    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -1.5696    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.1507    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.5629    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.7950    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.3972    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.3322    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0676    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    2.1980    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -2.4071    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -1.8437   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -1.6773    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.2616   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3699   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    0.8012   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.9116   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.2736   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -2.0611   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.2492   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.2431   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.8514   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.3418   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.2392   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.4907    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    2.0225    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.7747   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  7  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Theasapogenol C	HMDB

Chemical Formula

C₃₀H₅₀O₅

Average Molecular Weight

490.715

Monoisotopic Molecular Weight

490.36582471

IUPAC Name

4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8,9-triol

Traditional Name

4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

CAS Registry Number

14440-27-8

SMILES

CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3

InChI Key

SPCSEMLFKVZFJN-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
Steroid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	280 - 283 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.098 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.43	ALOGPS
logP	2.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.49 m³·mol⁻¹	ChemAxon
Polarizability	57.64 Å³	ChemAxon
Number of Rings	5	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]+	211.391	31661259
DarkChem	[M-H]-	205.813	31661259
DeepCCS	[M-2H]-	253.808	30932474
DeepCCS	[M+Na]+	229.374	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelliagenin C	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1	2807.7	Standard polar	33892256
Camelliagenin C	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1	3105.9	Standard non polar	33892256
Camelliagenin C	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1	4436.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelliagenin C,1TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4183.0	Semi standard non polar	33892256
Camelliagenin C,1TMS,isomer #2	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4189.0	Semi standard non polar	33892256
Camelliagenin C,1TMS,isomer #3	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4207.5	Semi standard non polar	33892256
Camelliagenin C,1TMS,isomer #4	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4213.2	Semi standard non polar	33892256
Camelliagenin C,1TMS,isomer #5	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4194.7	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4219.7	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #10	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4274.8	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #2	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4182.7	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4213.1	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #4	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4202.6	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #5	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4241.7	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #6	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4249.4	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #7	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4235.4	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #8	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4233.6	Semi standard non polar	33892256
Camelliagenin C,2TMS,isomer #9	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4228.9	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4115.8	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #10	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4184.8	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #2	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4143.3	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4126.2	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #4	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4073.1	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #5	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4053.8	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #6	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4156.5	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #7	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4157.5	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #8	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4139.5	Semi standard non polar	33892256
Camelliagenin C,3TMS,isomer #9	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4213.1	Semi standard non polar	33892256
Camelliagenin C,4TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3988.6	Semi standard non polar	33892256
Camelliagenin C,4TMS,isomer #2	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3977.1	Semi standard non polar	33892256
Camelliagenin C,4TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4042.1	Semi standard non polar	33892256
Camelliagenin C,4TMS,isomer #4	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3985.3	Semi standard non polar	33892256
Camelliagenin C,4TMS,isomer #5	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4054.6	Semi standard non polar	33892256
Camelliagenin C,5TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3897.5	Semi standard non polar	33892256
Camelliagenin C,1TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4403.6	Semi standard non polar	33892256
Camelliagenin C,1TBDMS,isomer #2	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4429.3	Semi standard non polar	33892256
Camelliagenin C,1TBDMS,isomer #3	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4429.0	Semi standard non polar	33892256
Camelliagenin C,1TBDMS,isomer #4	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4437.5	Semi standard non polar	33892256
Camelliagenin C,1TBDMS,isomer #5	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4436.1	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4642.6	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #10	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4723.8	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #2	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4589.7	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #3	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4627.8	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #4	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4618.3	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #5	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4659.6	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #6	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4681.1	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #7	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4669.2	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #8	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4650.7	Semi standard non polar	33892256
Camelliagenin C,2TBDMS,isomer #9	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4644.5	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4723.0	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #10	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4811.5	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #2	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4775.1	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #3	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4740.0	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #4	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4708.2	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #5	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4672.1	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #6	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4790.9	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #7	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4784.2	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #8	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4746.0	Semi standard non polar	33892256
Camelliagenin C,3TBDMS,isomer #9	CC1(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4831.6	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 - Camelliagenin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-0001900000-c573d257b39c084c4c1e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-1011059000-2374428e15c50d5f7f09	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin C GC-MS ("Camelliagenin C,3TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Camelliagenin C 10V, Positive-QTOF	splash10-0ab9-0000900000-dfef1bd39c3fb9f83442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 20V, Positive-QTOF	splash10-0a4i-0000900000-00f97370a8bf31325e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 40V, Positive-QTOF	splash10-0a4i-2195700000-9dd1e2ef95cfad7cacdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 10V, Negative-QTOF	splash10-0079-0000900000-d9bb66667ae1528981b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 20V, Negative-QTOF	splash10-0596-0000900000-b811459a84076f62ff46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 40V, Negative-QTOF	splash10-0006-0000900000-dc084cdabba1f1256eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 10V, Positive-QTOF	splash10-0596-0000900000-ceef41bdf520090ebfc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 20V, Positive-QTOF	splash10-052f-0203900000-793994bf49aa12ad919e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 40V, Positive-QTOF	splash10-0a4i-1911100000-b86e7aca25ee5792638e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 10V, Negative-QTOF	splash10-000i-0000900000-63740c473024d2c37802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 20V, Negative-QTOF	splash10-0006-0000900000-42a08309fd164cd8d3f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin C 40V, Negative-QTOF	splash10-054x-0001900000-fe30f54c5cc0b12115f1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013033

KNApSAcK ID

C00054643

Chemspider ID

35013738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302286

PDB ID

Not Available

ChEBI ID

173217

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843771

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 Camelliagenin C (HMDB0034532)

MOL for HMDB0034532 (Camelliagenin C)

3D MOL for HMDB0034532 (Camelliagenin C)

3D SDF for HMDB0034532 (Camelliagenin C)

3D-SDF for HMDB0034532 (Camelliagenin C)

PDB for HMDB0034532 (Camelliagenin C)

3D PDB for HMDB0034532 (Camelliagenin C)

SMILES for HMDB0034532 (Camelliagenin C)

INCHI for HMDB0034532 (Camelliagenin C)

Structure for HMDB0034532 (Camelliagenin C)

3D Structure for HMDB0034532 (Camelliagenin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra