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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:23:20 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034531

Secondary Accession Numbers

HMDB34531

Metabolite Identification

Common Name

Camelliagenin B

Description

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

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    1.1572    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  2  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

HMDB0034531
     RDKit          3D
Camelliagenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.5168   -2.5326    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -1.2923    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.7332    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -0.2439    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.5914   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.1409   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.0816   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.9122    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    2.4338    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.9500   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.6500   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    2.0406   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.7439   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.1366   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.1600    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.0789    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.2363    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.0312    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.3393    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.6669    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5906    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.1636    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.3048    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6124   -2.3215   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9239   -2.2614    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -1.4743    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2769    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.7816    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.4991    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -1.0528    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0448   -1.4574   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.3183   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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 22 23  1  0
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 15 34  1  0
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 29 19  1  0
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  8 46  1  0
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  9 48  1  0
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 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  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
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    2.8137   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.8136    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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  2  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>
HMDB0034531

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/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/h7,16,19-24,32-35H,8-15,17H2,1-6H3

> <INCHI_KEY>
RJEBVLDZINEMCO-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.909352272117765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8,9-trihydroxy-8a-(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-4-carbaldehyde

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.6938238903333325

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.472193498646654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.992441719993383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.827904872671702

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
137.50479999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034531
     RDKit          3D
Camelliagenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.5168   -2.5326    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -1.2923    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.7332    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -0.2439    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.5914   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.1409   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.0816   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.9122    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    2.4338    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.9500   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.6500   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    2.0406   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.7439   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.1366   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.1600    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.0789    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.2363    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.0312    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.3393    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.6669    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5906    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.1636    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.3048    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -1.1603    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.8033   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -2.3004   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.1471   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    0.9224   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.5433   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.5935   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.6830   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.9593   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.4025   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910   -0.1677    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.8307    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -2.3215   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -3.0081    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -3.3192    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.9836    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -1.9710    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.6998    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899    0.3702    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.7847   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.4388   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.2269   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.3759    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    2.7790    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    2.4326    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    3.0036   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    2.0801   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    2.7398   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    2.3903   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.2372   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.3843   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.1492   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.5086    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.2674    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3890    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -1.0154    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.2614    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -1.4743    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2769    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.7816    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.4991    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -1.0528    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    0.5588    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    0.6949    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -1.0500    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -2.6856    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -2.4967   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -2.8752   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.6588   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.4574   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.3183   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.5591   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.2760   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.5763   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.0995   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.6402   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.7446    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.8989   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.2328    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.7576    1.5982 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  2  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
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  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   2.160   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    HMDB0034531
HETATM    1  C1  UNL     1      -4.517  -2.533   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.702  -1.292   0.942  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.439  -1.733   2.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.508  -0.244   0.261  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.763   0.591  -0.744  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.550  -0.141  -1.887  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.432   1.082  -0.199  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.819   1.912   1.035  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.682   2.434   1.647  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.721   1.950  -1.152  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.170   1.650  -2.459  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.256   2.041  -1.065  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.545   0.744  -0.757  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.758  -0.137  -1.989  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.276   0.160   0.375  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.738  -0.079   1.540  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.685   0.236   1.792  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.401  -0.031   0.468  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.829  -0.339   0.643  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.838  -1.667   1.445  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.635   0.591   1.502  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.943  -0.164   1.808  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.727  -0.305   0.562  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.807  -1.160   0.816  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.977  -0.803  -0.627  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.286  -2.300  -0.783  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.571  -0.147  -1.828  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.149   0.922  -1.816  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.516  -0.543  -0.652  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.184   0.594  -1.573  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.686   0.683  -1.832  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.936   0.959  -0.520  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.249   2.403  -0.198  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.691  -0.168   0.195  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.325  -0.831   1.386  1.00  0.00           C  
HETATM   36  H1  UNL     1      -4.612  -2.322  -0.995  1.00  0.00           H  
HETATM   37  H2  UNL     1      -3.525  -3.008   0.245  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.274  -3.319   0.328  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.310  -0.984   3.010  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.491  -1.971   1.980  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.963  -2.700   2.512  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.090   0.370   0.991  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.307  -0.785  -0.329  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.429   1.439  -1.010  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.355  -0.227  -2.460  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.474   1.376   1.714  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.384   2.779   0.633  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.856   2.433   2.622  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.119   3.004  -1.001  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.036   2.080  -2.654  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.010   2.740  -0.221  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.878   2.390  -2.046  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.832  -0.237  -2.243  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.359   0.384  -2.909  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.358  -1.149  -1.856  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.320  -0.509   2.337  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.753   1.267   2.132  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.110  -0.389   2.605  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.939  -1.015   0.122  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.924  -2.261   1.226  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.821  -1.474   2.535  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.702  -2.277   1.214  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.174   0.782   2.496  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.998   1.499   1.007  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.797  -1.053   2.412  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.506   0.559   2.474  1.00  0.00           H  
HETATM   67  H32 UNL     1       6.203   0.695   0.337  1.00  0.00           H  
HETATM   68  H33 UNL     1       7.517  -1.050   0.129  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.808  -2.686   0.141  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.001  -2.497  -1.608  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.376  -2.875  -1.012  1.00  0.00           H  
HETATM   72  H37 UNL     1       5.482  -0.659  -2.775  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.045  -1.457  -1.132  1.00  0.00           H  
HETATM   74  H39 UNL     1       3.624   0.318  -2.577  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.605   1.559  -1.318  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.416  -0.276  -2.286  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.561   1.576  -2.470  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.841   3.100  -0.962  1.00  0.00           H  
HETATM   79  H44 UNL     1       2.327   2.640  -0.193  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.809   2.745   0.758  1.00  0.00           H  
HETATM   81  H46 UNL     1      -2.792  -0.899  -0.628  1.00  0.00           H  
HETATM   82  H47 UNL     1      -3.342  -0.233   2.290  1.00  0.00           H  
HETATM   83  H48 UNL     1      -2.750  -1.758   1.598  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   28   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   78   79   80
CONECT   34   35   81
CONECT   35   82   83
END

HMDB0034531
     RDKit          3D
Camelliagenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.5168   -2.5326    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -1.2923    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.7332    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -0.2439    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.5914   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.1409   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.0816   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.9122    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    2.4338    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.9500   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.6500   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    2.0406   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.7439   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.1366   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.1600    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.0789    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.2363    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.0312    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.3393    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.6669    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5906    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.1636    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.3048    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -1.1603    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.8033   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -2.3004   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.1471   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    0.9224   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.5433   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.5935   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.6830   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.9593   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.4025   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910   -0.1677    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.8307    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -2.3215   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -3.0081    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -3.3192    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.9836    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -1.9710    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.6998    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899    0.3702    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.7847   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.4388   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.2269   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.3759    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    2.7790    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    2.4326    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    3.0036   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    2.0801   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    2.7398   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    2.3903   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.2372   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.3843   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.1492   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.5086    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.2674    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3890    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -1.0154    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.2614    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -1.4743    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2769    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.7816    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.4991    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -1.0528    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    0.5588    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    0.6949    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -1.0500    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -2.6856    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -2.4967   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -2.8752   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.6588   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.4574   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.3183   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.5591   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.2760   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.5763   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.0995   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.6402   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.7446    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.8989   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.2328    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.7576    1.5982 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  2  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
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,16a,22a,28-Tetrahydroxy-12-oleanen-23-al	HMDB
Camelliasapogenol II	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

3,8,9-trihydroxy-8a-(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-4-carbaldehyde

Traditional Name

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

CAS Registry Number

14511-74-1

SMILES

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

InChI Identifier

InChI=1S/C30H48O5/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/h7,16,19-24,32-35H,8-15,17H2,1-6H3

InChI Key

RJEBVLDZINEMCO-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
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034531)
Cell membrane (HMDB: HMDB0034531)

Cellular substructure

Extracellular (HMDB: HMDB0034531)
Membrane (HMDB: HMDB0034531)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034531)

Source

Endogenous

Endogenous (HMDB: HMDB0034531)

Plant

Plant (HMDB: HMDB0034531)

Animal

Animal (HMDB: HMDB0034531)

Exogenous

Food

Food (HMDB: HMDB0034531)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034531)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034531)

Cellular process

Cell signaling (HMDB: HMDB0034531)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034531)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034531)

Nutrient

Nutrient (HMDB: HMDB0034531)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034531)

Emulsifier (HMDB: HMDB0034531)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.11 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	0.013 g/L	ALOGPS
logP	3.93	ALOGPS
logP	2.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.5 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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]+	209.732	31661259
DarkChem	[M-H]-	199.109	31661259
DeepCCS	[M-2H]-	253.868	30932474
DeepCCS	[M+Na]+	229.434	30932474
AllCCS	[M+H]+	218.5	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelliagenin B	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	2864.5	Standard polar	33892256
Camelliagenin B	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	3502.3	Standard non polar	33892256
Camelliagenin B	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	4338.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelliagenin B,1TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	4135.2	Semi standard non polar	33892256
Camelliagenin B,1TMS,isomer #2	CC1(C)CC(O)C2(CO[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	4144.5	Semi standard non polar	33892256
Camelliagenin B,1TMS,isomer #3	CC1(C)CC(O)C2(CO)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	4159.8	Semi standard non polar	33892256
Camelliagenin B,1TMS,isomer #4	CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4176.9	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4129.6	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4086.6	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4147.5	Semi standard non polar	33892256
Camelliagenin B,2TMS,isomer #4	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)(C=O)C5CCC43C)C2C1	4144.1	Semi standard non polar	33892256
Camelliagenin B,2TMS,isomer #5	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)(C=O)C5CCC43C)C2C1	4182.1	Semi standard non polar	33892256
Camelliagenin B,2TMS,isomer #6	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)(C=O)C5CCC43C)C2C1	4174.3	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4005.6	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4065.5	Semi standard non polar	33892256
Camelliagenin B,3TMS,isomer #3	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)(C=O)C5CCC43C)C2C1	3997.9	Semi standard non polar	33892256
Camelliagenin B,3TMS,isomer #4	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)(C=O)C5CCC43C)C2C1	4074.4	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	3918.9	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4354.0	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4383.5	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4379.4	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4398.9	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4551.8	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4496.7	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4563.5	Semi standard non polar	33892256
Camelliagenin B,2TBDMS,isomer #4	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)(C=O)C5CCC43C)C2C1	4559.9	Semi standard non polar	33892256
Camelliagenin B,2TBDMS,isomer #5	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)(C=O)C5CCC43C)C2C1	4608.2	Semi standard non polar	33892256
Camelliagenin B,2TBDMS,isomer #6	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)(C=O)C5CCC43C)C2C1	4582.7	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4613.2	Semi standard non polar	33892256
Camelliagenin B,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)(C=O)C5CCC43C)C2C1	4670.4	Semi standard non polar	33892256
Camelliagenin B,3TBDMS,isomer #3	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)(C=O)C5CCC43C)C2C1	4633.8	Semi standard non polar	33892256
Camelliagenin B,3TBDMS,isomer #4	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)(C=O)C5CCC43C)C2C1	4677.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-0001900000-41221058e2178d73f61d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-0011069000-a563306154f2738568b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliagenin B GC-MS ("Camelliagenin B,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 B 10V, Positive-QTOF	splash10-0uk9-0000900000-d96d4ed4d460cd4c45b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 20V, Positive-QTOF	splash10-0udi-0010900000-39c503f64439fce76956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 40V, Positive-QTOF	splash10-0v59-2197400000-48c7ba7b07c815190074	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 10V, Negative-QTOF	splash10-00kr-0000900000-45662729ad985659eeb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 20V, Negative-QTOF	splash10-00kr-0000900000-342990c73f5a0d0c0e65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 40V, Negative-QTOF	splash10-0abl-1000900000-e2eeea2513c4d08e2a9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 20V, Negative-QTOF	splash10-000i-0000900000-e7d86c5692962d6a0916	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 40V, Negative-QTOF	splash10-000i-0001900000-fff61056830673191580	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 10V, Positive-QTOF	splash10-000l-0000900000-2a10a3459474950d7c67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 20V, Positive-QTOF	splash10-0006-0103900000-36a8ccc8dcca4850ff99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliagenin B 40V, Positive-QTOF	splash10-0ar9-2914200000-940f90e9fd87c62e8269	2021-09-24	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

FDB013032

KNApSAcK ID

C00054642

Chemspider ID

35013737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302285

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843761

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 B (HMDB0034531)

MOL for HMDB0034531 (Camelliagenin B)

3D MOL for HMDB0034531 (Camelliagenin B)

3D SDF for HMDB0034531 (Camelliagenin B)

3D-SDF for HMDB0034531 (Camelliagenin B)

PDB for HMDB0034531 (Camelliagenin B)

3D PDB for HMDB0034531 (Camelliagenin B)

SMILES for HMDB0034531 (Camelliagenin B)

INCHI for HMDB0034531 (Camelliagenin B)

Structure for HMDB0034531 (Camelliagenin B)

3D Structure for HMDB0034531 (Camelliagenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra