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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:18 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034518

Secondary Accession Numbers

HMDB34518

Metabolite Identification

Common Name

Theasapogenol E

Description

Theasapogenol E 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 Theasapogenol E.

Structure

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


  Mrv0541 05061307592D          

 36 40  0  0  0  0            999 V2000
    6.7486    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9315   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2183    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -2.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6472    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    1.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  5  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
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 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  2  0  0  0  0
 30 14  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END

HMDB0034518
     RDKit          3D
Theasapogenol E
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.4890    1.1313   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.4782   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    2.9393   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.2900   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.5154    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5111    0.9538   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6659   -1.3334   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
M  END


  Mrv0541 05061307592D          

 36 40  0  0  0  0            999 V2000
    6.7486    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6473    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    1.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  5  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  2  0  0  0  0
 30 14  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034518

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3

> <INCHI_KEY>
PADNECYMNLPKRN-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76763292259285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8,9,10-tetrahydroxy-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>
3.02

> <JCHEM_LOGP>
1.774827743333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.129428963106776

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.291892021466374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8299547666142804

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.71229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,9,10-tetrahydroxy-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

$$$$

HMDB0034518
     RDKit          3D
Theasapogenol E
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.4890    1.1313   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.4782   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    2.9393   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.2900   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.5154    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.3431   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.9538   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.8946   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3199   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.1820   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -1.3334   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.0801   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.2102   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    1.8029    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    1.8076   -0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    0.4539    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.3722    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    0.6576    2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    1.7213    2.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -0.2880    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.1226    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.2929    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.0219    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4991   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -0.5137    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    0.3584    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -1.7029    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -1.4881    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.7561    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.8082    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.6090   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.8831   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -0.7092    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.5324   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.6856    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    1.3605    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    1.4754   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    1.7281   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.0693   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.0906    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    3.5417   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    3.3971   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.3200   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    0.8983   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.1697    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.5824   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.8451   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.9288   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -1.0117   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.9873   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.1619   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.7559   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.4393   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.8250   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    3.0604   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.5710    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.6088    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.2819   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405    0.2873    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -1.0258   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -1.0090    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.1835    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -1.3743    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.8557    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -0.2629    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -2.1649    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.6569    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -3.1552    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -2.5913   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -2.7879   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    1.4342    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.0154    2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    0.4020    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -2.2644    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -2.3816    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9921    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -3.4526    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -1.0663   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.5669   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -3.1346   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.0997    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -1.8270    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.6198    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.2172    2.2501 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 16 20  1  0
 20 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
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 30  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  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      12.597   7.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.618   7.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.939   1.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.595  -3.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.606   3.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.273   2.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.273  -1.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.272   0.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.605   1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.606  -1.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.274   5.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.274   0.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.615  -3.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.941   1.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.940   2.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.274   3.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.939  -1.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.273   1.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.272  -1.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.607   1.219   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.941   5.069   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.941   3.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.607   5.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.939   0.449   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.605  -1.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.606   0.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.940   1.219   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.607   2.759   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.142  -4.488   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.275   2.759   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.938  -1.861   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.941   0.449   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.275   5.839   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.473   3.690   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.606   1.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.940  -0.321   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   15                                                       
CONECT    6    5   18                                                       
CONECT    7   10   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   24                                                       
CONECT   10    7   26                                                       
CONECT   11   16   23                                                       
CONECT   12   20   27                                                       
CONECT   13   25   29                                                       
CONECT   14   28   30                                                       
CONECT   15    5   16   27                                                  
CONECT   16   11   15   28                                                  
CONECT   17    7   24   25                                                  
CONECT   18    6   24   26                                                  
CONECT   19    8   25   31                                                  
CONECT   20   12   28   32                                                  
CONECT   21   22   23   33                                                  
CONECT   22   21   28   34                                                  
CONECT   23    1    2   11   21                                             
CONECT   24    3    9   17   18                                             
CONECT   25    4   13   17   19                                             
CONECT   26   10   18   27   35                                             
CONECT   27   12   15   26   36                                             
CONECT   28   14   16   20   22                                             
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034518
HETATM    1  C1  UNL     1       5.489   1.131  -1.981  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.715   1.478  -0.726  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.010   2.939  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.240   1.290  -1.009  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.588   0.515   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.107   0.343  -0.141  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.511   0.954  -1.123  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.911   0.895  -1.484  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.595  -0.320  -0.937  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.111  -0.182  -0.928  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.666  -1.333  -1.784  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.583   1.080  -1.597  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.951   2.210  -0.701  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.205   1.803   0.031  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.258   1.808  -0.884  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.025   0.454   0.646  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.282  -0.372   0.312  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.116   0.658   2.134  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.883   1.721   2.679  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.787  -0.288   0.381  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.804  -0.123   1.560  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.902  -1.293   1.391  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.981  -1.022   0.186  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.740  -2.499  -0.239  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.311  -0.514   0.766  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.123   0.358   1.997  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.135  -1.703   1.167  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.573  -1.488   1.462  1.00  0.00           C  
HETATM   29  O3  UNL     1       3.172  -2.756   1.524  1.00  0.00           O  
HETATM   30  C27 UNL     1       3.223  -0.808   0.255  1.00  0.00           C  
HETATM   31  C28 UNL     1       3.021  -1.609  -0.986  1.00  0.00           C  
HETATM   32  O4  UNL     1       3.575  -2.883  -0.942  1.00  0.00           O  
HETATM   33  C29 UNL     1       4.715  -0.709   0.486  1.00  0.00           C  
HETATM   34  O5  UNL     1       5.419  -1.532  -0.386  1.00  0.00           O  
HETATM   35  C30 UNL     1       5.235   0.686   0.421  1.00  0.00           C  
HETATM   36  O6  UNL     1       5.053   1.360   1.650  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.899   1.475  -2.846  1.00  0.00           H  
HETATM   38  H2  UNL     1       6.438   1.728  -1.970  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.709   0.069  -2.056  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.461   3.091   0.564  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.063   3.542  -0.441  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.699   3.397  -1.171  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.786   2.320  -0.962  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.055   0.898  -2.009  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.728   1.170   1.016  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.207   1.582  -1.739  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.433   1.845  -1.230  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.900   0.929  -2.623  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.400  -1.012  -1.842  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.472  -0.987  -2.462  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.035  -2.162  -1.157  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.879  -1.756  -2.444  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.989   1.439  -2.431  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.580   0.825  -2.090  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.234   3.060  -1.362  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.256   2.571   0.027  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.434   2.609   0.760  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.045   2.282  -1.720  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.140   0.287   0.113  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.117  -1.026  -0.541  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.569  -1.009   1.178  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.403  -0.183   2.743  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.116  -1.374   0.549  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.358   0.856   1.438  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.357  -0.263   2.509  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.603  -2.165   1.158  1.00  0.00           H  
HETATM   67  H31 UNL     1      -1.358  -1.657   2.249  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.564  -3.155   0.600  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.163  -2.591  -1.144  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.800  -2.788  -0.571  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.047   1.434   1.697  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.540   0.015   2.759  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.152   0.402   2.469  1.00  0.00           H  
HETATM   74  H38 UNL     1       0.671  -2.264   2.014  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.192  -2.382   0.258  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.808  -0.992   2.395  1.00  0.00           H  
HETATM   77  H41 UNL     1       2.539  -3.453   1.822  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.611  -1.066  -1.800  1.00  0.00           H  
HETATM   79  H43 UNL     1       1.984  -1.567  -1.358  1.00  0.00           H  
HETATM   80  H44 UNL     1       4.001  -3.135  -1.788  1.00  0.00           H  
HETATM   81  H45 UNL     1       4.925  -1.100   1.511  1.00  0.00           H  
HETATM   82  H46 UNL     1       6.271  -1.827   0.019  1.00  0.00           H  
HETATM   83  H47 UNL     1       6.350   0.620   0.303  1.00  0.00           H  
HETATM   84  H48 UNL     1       5.832   1.217   2.250  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   35
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   30   45
CONECT    6    7    7   25
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   23   49
CONECT   10   11   12   20
CONECT   11   50   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16   57
CONECT   15   58
CONECT   16   17   18   20
CONECT   17   59   60   61
CONECT   18   19   19   62
CONECT   20   21   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   74   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   33
CONECT   31   32   78   79
CONECT   32   80
CONECT   33   34   35   81
CONECT   34   82
CONECT   35   36   83
CONECT   36   84
END

HMDB0034518
     RDKit          3D
Theasapogenol E
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.4890    1.1313   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.4782   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    2.9393   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.2900   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.5154    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.3431   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.9538   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.8946   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3199   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.1820   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -1.3334   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.0801   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.2102   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    1.8029    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    1.8076   -0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    0.4539    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.3722    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    0.6576    2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    1.7213    2.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -0.2880    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.1226    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.2929    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.0219    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4991   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -0.5137    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    0.3584    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -1.7029    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -1.4881    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.7561    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.8082    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.6090   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.8831   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -0.7092    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.5324   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.6856    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    1.3605    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    1.4754   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    1.7281   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.0693   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.0906    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    3.5417   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    3.3971   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.3200   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    0.8983   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.1697    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.5824   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.8451   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.9288   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -1.0117   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.9873   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.1619   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.7559   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.4393   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.8250   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    3.0604   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.5710    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.6088    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.2819   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405    0.2873    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -1.0258   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -1.0090    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.1835    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -1.3743    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.8557    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -0.2629    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -2.1649    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.6569    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -3.1552    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -2.5913   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -2.7879   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    1.4342    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.0154    2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    0.4020    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -2.2644    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -2.3816    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9921    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -3.4526    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -1.0663   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.5669   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -3.1346   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.0997    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -1.8270    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.6198    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.2172    2.2501 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 16 20  1  0
 20 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
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 30  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
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 12 53  1  0
 12 54  1  0
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 22 66  1  0
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 24 69  1  0
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 26 71  1  0
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 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,16a,21b,22a,28-Pentahydroxy-12-oleanen-23-al	HMDB
Camelliagenin e	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

3,8,9,10-tetrahydroxy-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

3,8,9,10-tetrahydroxy-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

15399-41-4

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3

InChI Key

PADNECYMNLPKRN-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: HMDB0034518)
Cell membrane (HMDB: HMDB0034518)

Cellular substructure

Extracellular (HMDB: HMDB0034518)
Membrane (HMDB: HMDB0034518)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034518)

Source

Endogenous

Endogenous (HMDB: HMDB0034518)

Plant

Plant (HMDB: HMDB0034518)

Animal

Animal (HMDB: HMDB0034518)

Exogenous

Food

Food (HMDB: HMDB0034518)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034518)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034518)

Cellular process

Cell signaling (HMDB: HMDB0034518)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034518)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034518)

Nutrient

Nutrient (HMDB: HMDB0034518)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034518)

Emulsifier (HMDB: HMDB0034518)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 273 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	3.02	ALOGPS
logP	1.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.71 m³·mol⁻¹	ChemAxon
Polarizability	57.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.795	31661259
DarkChem	[M-H]-	204.143	31661259
DeepCCS	[M+H]+	223.676	30932474
DeepCCS	[M-H]-	221.318	30932474
DeepCCS	[M-2H]-	254.202	30932474
DeepCCS	[M+Na]+	229.769	30932474
AllCCS	[M+H]+	221.2	32859911
AllCCS	[M+H-H2O]+	219.8	32859911
AllCCS	[M+NH4]+	222.5	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	220.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	2894.6	Standard polar	33892256
Theasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	3490.7	Standard non polar	33892256
Theasapogenol E	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4506.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Theasapogenol E,1TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4338.3	Semi standard non polar	33892256
Theasapogenol E,1TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O	4327.0	Semi standard non polar	33892256
Theasapogenol E,1TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O	4319.1	Semi standard non polar	33892256
Theasapogenol E,1TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O	4301.5	Semi standard non polar	33892256
Theasapogenol E,1TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C	4351.5	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O	4366.5	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4320.4	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O	4360.1	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O	4301.4	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C	4381.9	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4343.7	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O	4240.8	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C	4324.6	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4292.4	Semi standard non polar	33892256
Theasapogenol E,2TMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4349.4	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4295.9	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4280.1	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O	4174.8	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C	4282.1	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4229.1	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4298.3	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4276.7	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4181.6	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4256.1	Semi standard non polar	33892256
Theasapogenol E,3TMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4212.6	Semi standard non polar	33892256
Theasapogenol E,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4091.5	Semi standard non polar	33892256
Theasapogenol E,4TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4151.8	Semi standard non polar	33892256
Theasapogenol E,4TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4120.7	Semi standard non polar	33892256
Theasapogenol E,4TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4168.9	Semi standard non polar	33892256
Theasapogenol E,4TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4116.9	Semi standard non polar	33892256
Theasapogenol E,5TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4016.7	Semi standard non polar	33892256
Theasapogenol E,1TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O	4564.0	Semi standard non polar	33892256
Theasapogenol E,1TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4552.4	Semi standard non polar	33892256
Theasapogenol E,1TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4558.8	Semi standard non polar	33892256
Theasapogenol E,1TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4529.8	Semi standard non polar	33892256
Theasapogenol E,1TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4577.9	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4809.1	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4774.2	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4813.9	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4742.2	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4831.6	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4793.8	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4674.6	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4769.1	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4738.8	Semi standard non polar	33892256
Theasapogenol E,2TBDMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4798.0	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4933.8	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4914.9	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4826.7	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4931.2	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4867.4	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4934.7	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4935.0	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(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)C1O	4806.8	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4882.8	Semi standard non polar	33892256
Theasapogenol E,3TBDMS,isomer #9	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4862.2	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 - Theasapogenol E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0001900000-05c2713f6d4ed21c35db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-0000039000-156947a1014d9deda2d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasapogenol E GC-MS ("Theasapogenol E,2TMS,#5" 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 - Theasapogenol E 10V, Positive-QTOF	splash10-014r-0000910000-a75a4fec22b226df9296	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 20V, Positive-QTOF	splash10-014i-0001900000-206cf4494f3cedb48fbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 40V, Positive-QTOF	splash10-014i-1049700000-93ab625495968c1b6f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 10V, Negative-QTOF	splash10-0udr-0000960000-13d3b8e8f0fc0e513d2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 20V, Negative-QTOF	splash10-0pi9-0000910000-528d1bbc1588bdd5cf25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 40V, Negative-QTOF	splash10-0ab9-1000900000-27a0dd080b0da4f3f44e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 10V, Positive-QTOF	splash10-0a4i-0002790000-439e80609f7950d8d464	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 20V, Positive-QTOF	splash10-0aos-0319610000-58b96d5fd5cb50954f5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 40V, Positive-QTOF	splash10-014i-5936600000-e0f8af79d1bff1e1dc46	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 10V, Negative-QTOF	splash10-0udi-0000090000-36c013133fb1f60c421a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 20V, Negative-QTOF	splash10-0abc-0000910000-e888f5c91d8ad15923c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasapogenol E 40V, Negative-QTOF	splash10-0a4i-5000910000-f80270ccc6c8699ae64c	2021-09-25	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

FDB013019

KNApSAcK ID

C00055539

Chemspider ID

35013734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302288

PDB ID

Not Available

ChEBI ID

168063

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Theasapogenol E (HMDB0034518)

MOL for HMDB0034518 (Theasapogenol E)

3D MOL for HMDB0034518 (Theasapogenol E)

3D SDF for HMDB0034518 (Theasapogenol E)

3D-SDF for HMDB0034518 (Theasapogenol E)

PDB for HMDB0034518 (Theasapogenol E)

3D PDB for HMDB0034518 (Theasapogenol E)

SMILES for HMDB0034518 (Theasapogenol E)

INCHI for HMDB0034518 (Theasapogenol E)

Structure for HMDB0034518 (Theasapogenol E)

3D Structure for HMDB0034518 (Theasapogenol E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra