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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:32:16 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034644

Secondary Accession Numbers

HMDB34644

Metabolite Identification

Common Name

Priverogenin B

Description

Priverogenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Priverogenin B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211002D          

 34 39  0  0  0  0            999 V2000
   -2.8525   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4313   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8526    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5693   -2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4233    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0034644
     RDKit          3D
Priverogenin B
 84 89  0  0  0  0  0  0  0  0999 V2000
    5.1516    1.7152    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.3838    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    2.5774    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    0.1422    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.3619   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.6512   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.5031   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.4890   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.8934   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.0528    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.7063    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.5862    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6628    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -0.5836    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -1.9989    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.2596    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.3878    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    0.6189    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    1.6753    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.0027   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    2.3671   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    0.9900   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1107   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.1425   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2265   -2.3163   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5186   -1.9932   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.8682   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2269    1.2155    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7098    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.9326    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    1.9321    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    3.2318    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.1261   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1387   -1.6792   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.3630   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0730    1.2348    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.4488    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0434   -0.2973   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.2729    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3731    3.1118   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.6829   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2937   -3.1855   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  4  5  1  0
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  5  7  1  0
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 15 52  1  0
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 29 75  1  0
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 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
M  END


  Mrv0541 02241211002D          

 34 39  0  0  0  0            999 V2000
   -2.8525   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3

> <INCHI_KEY>
ZAWNYVMZQOGILA-UHFFFAOYSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.7156

> <EXACT_MASS>
474.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.547750264028856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.146684562333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.915594066667019

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219282946471303

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349245265833257

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
133.804

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034644
     RDKit          3D
Priverogenin B
 84 89  0  0  0  0  0  0  0  0999 V2000
    5.1516    1.7152    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.3838    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    2.5774    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    0.1422    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.3619   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.6512   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.5031   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.4890   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.8934   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.0528    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.7063    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.5862    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6628    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -0.5836    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -1.9989    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.2596    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.3878    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    0.6189    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    1.6753    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.0027   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    2.3671   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    0.9900   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1107   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.1425   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.0801   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0623   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.3163   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.2495   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -2.1487    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.9932   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.8682   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -2.1737   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.1403    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.2155    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7098    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.9326    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    1.9321    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    3.2318    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.1261   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    3.1539    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.3893    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.6393    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.2444   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -1.6792   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.3630   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.0721   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.8007    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.3831    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.6198    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.5230    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.4765    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.9794    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -2.4856   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.6162    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -0.3574    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2348    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.4488    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.2961    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -0.2973   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.2729    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.4318   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.8093    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.1118   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.6829   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0238   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    1.4383   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.9560   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -0.4933   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    1.1785   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.0491   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.0747   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.1855   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -2.6098   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -2.2072   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -2.6371    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -3.0063    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.6020    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.6495   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -3.0960   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.6247   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.8243   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.9192    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.9689    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.4201    2.1013 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 34  2  1  0
 31  7  1  0
 33  7  1  0
 28 10  1  0
 26 13  1  0
 23 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.325  -1.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.325  -3.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.989  -3.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.657  -3.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.657  -1.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.989  -0.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.321  -3.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.011  -3.067   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.011  -1.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.321  -0.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.341  -0.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.341   0.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.011   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.321   0.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.672  -1.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000  -0.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   0.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.672   1.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.325   1.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.325   3.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.000   3.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.672   3.077   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.663  -3.839   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.761  -5.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.217  -5.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.657   0.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.011   0.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.341  -2.298   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.433  -0.309   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.091  -0.309   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.338  -1.525   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.663   0.775   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.228   5.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.771   5.177   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33   34                                             
CONECT   22   18   21                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12   30                                                       
CONECT   30   17   29                                                       
CONECT   31   16                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0034644
HETATM    1  C1  UNL     1       5.152   1.715   2.534  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.714   1.384   1.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.155   2.577   0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.435   0.142   0.696  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.910  -0.362  -0.652  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.467  -1.651  -0.806  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.436  -0.503  -0.667  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.732   0.489  -1.577  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.593   0.893  -0.940  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.335   0.053   0.136  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.578   0.706   1.235  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.880   0.586   1.234  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.468  -0.663   0.658  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.954  -0.584   0.471  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.491  -1.999   0.781  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.518   0.260   1.627  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.001   0.388   1.572  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.555   0.619   0.208  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.489   1.675   0.196  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.477   1.003  -0.781  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.940   2.367  -0.600  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.177   0.990  -2.153  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.434  -0.111  -0.858  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.426   0.142  -1.907  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.990   0.080  -1.541  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.715  -1.062  -0.594  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.226  -2.316  -1.225  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.714  -1.250  -0.237  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.793  -2.149   1.006  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.519  -1.993  -1.291  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.997  -1.868  -1.062  1.00  0.00           C  
HETATM   32  O4  UNL     1       3.619  -2.174  -2.295  1.00  0.00           O  
HETATM   33  C29 UNL     1       2.773  -0.140   0.657  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.227   1.215   1.115  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.687   2.710   2.791  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.898   0.933   3.250  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.246   1.932   2.467  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.299   3.232   0.018  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.522   2.126  -0.704  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.956   3.154   0.742  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.509   0.389   0.593  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.269  -0.639   1.457  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.287   0.244  -1.486  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.139  -1.679  -1.514  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.403   1.363  -1.707  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.564   0.072  -2.589  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.877   1.801   1.206  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.014   0.383   2.229  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.225   0.620   2.313  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.305   1.523   0.794  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.238  -1.477   1.409  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.377  -1.979   1.436  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.846  -2.486  -0.168  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.733  -2.616   1.294  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.283  -0.357   2.545  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.073   1.235   1.729  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.542  -0.449   2.104  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.274   1.296   2.189  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.043  -0.297  -0.195  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.384   1.273   0.178  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.859   2.432  -0.757  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.268   2.809   0.388  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.373   3.112  -1.337  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.644   1.683  -2.852  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.281  -0.024  -2.545  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.182   1.438  -1.994  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.084  -0.956  -1.270  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.549  -0.493  -2.838  1.00  0.00           H  
HETATM   69  H35 UNL     1      -2.614   1.178  -2.327  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.377  -0.049  -2.432  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.721   1.075  -1.105  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.294  -3.186  -0.543  1.00  0.00           H  
HETATM   73  H39 UNL     1      -0.459  -2.610  -2.004  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.143  -2.207  -1.828  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.814  -2.637   1.018  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.089  -3.006   0.933  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.723  -1.602   1.941  1.00  0.00           H  
HETATM   78  H44 UNL     1       1.310  -1.650  -2.312  1.00  0.00           H  
HETATM   79  H45 UNL     1       1.306  -3.096  -1.151  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.388  -2.625  -0.350  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.064  -2.824  -2.803  1.00  0.00           H  
HETATM   82  H48 UNL     1       2.841  -0.919   1.405  1.00  0.00           H  
HETATM   83  H49 UNL     1       2.799   1.969   0.407  1.00  0.00           H  
HETATM   84  H50 UNL     1       2.765   1.420   2.101  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6    7   43
CONECT    6   44
CONECT    7    8   31   33
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   28   33
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   26   51
CONECT   14   15   16   23
CONECT   15   52   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   20   59
CONECT   19   60
CONECT   20   21   22   23
CONECT   21   61   62   63
CONECT   22   64   65   66
CONECT   23   24   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   30
CONECT   29   75   76   77
CONECT   30   31   78   79
CONECT   31   32   80
CONECT   32   81
CONECT   33   34   82
CONECT   34   83   84
END

HMDB0034644
     RDKit          3D
Priverogenin B
 84 89  0  0  0  0  0  0  0  0999 V2000
    5.1516    1.7152    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.3838    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    2.5774    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    0.1422    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.3619   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.6512   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.5031   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.4890   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.8934   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.0528    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.7063    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.5862    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6628    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -0.5836    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -1.9989    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.2596    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.3878    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550    0.6189    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    1.6753    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.0027   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    2.3671   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    0.9900   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1107   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.1425   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.0801   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0623   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.3163   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.2495   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -2.1487    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.9932   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.8682   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -2.1737   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.1403    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.2155    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7098    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.9326    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    1.9321    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    3.2318    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.1261   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    3.1539    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.3893    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.6393    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.2444   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -1.6792   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.3630   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.0721   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.8007    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.3831    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.6198    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.5230    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.4765    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.9794    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -2.4856   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.6162    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -0.3574    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2348    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.4488    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.2961    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -0.2973   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.2729    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.4318   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.8093    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.1118   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.6829   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0238   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    1.4383   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.9560   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -0.4933   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    1.1785   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.0491   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.0747   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.1855   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -2.6098   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -2.2072   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -2.6371    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -3.0063    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.6020    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.6495   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -3.0960   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.6247   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.8243   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.9192    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.9689    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.4201    2.1013 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 34  2  1  0
 31  7  1  0
 33  7  1  0
 28 10  1  0
 26 13  1  0
 23 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₄

Average Molecular Weight

474.7156

Monoisotopic Molecular Weight

474.370910088

IUPAC Name

4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

Traditional Name

4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

CAS Registry Number

20054-97-1

SMILES

CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1

InChI Identifier

InChI=1S/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3

InChI Key

ZAWNYVMZQOGILA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034644)
Cell membrane (HMDB: HMDB0034644)

Cellular substructure

Extracellular (HMDB: HMDB0034644)
Membrane (HMDB: HMDB0034644)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034644)

Source

Endogenous

Endogenous (HMDB: HMDB0034644)

Plant

Plant (HMDB: HMDB0034644)

Animal

Animal (HMDB: HMDB0034644)

Exogenous

Food

Food (HMDB: HMDB0034644)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034644)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034644)

Cellular process

Cell signaling (HMDB: HMDB0034644)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034644)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034644)

Nutrient

Nutrient (HMDB: HMDB0034644)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034644)

Emulsifier (HMDB: HMDB0034644)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	280 - 283 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	4.5	ALOGPS
logP	4.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.8 m³·mol⁻¹	ChemAxon
Polarizability	56.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.338	31661259
DarkChem	[M-H]-	200.962	31661259
DeepCCS	[M-2H]-	252.603	30932474
DeepCCS	[M+Na]+	227.831	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Priverogenin B	CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1	3011.7	Standard polar	33892256
Priverogenin B	CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1	3457.1	Standard non polar	33892256
Priverogenin B	CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1	4040.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Priverogenin B,1TMS,isomer #1	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	3841.7	Semi standard non polar	33892256
Priverogenin B,1TMS,isomer #2	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C)C3C1	3868.6	Semi standard non polar	33892256
Priverogenin B,1TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	3866.9	Semi standard non polar	33892256
Priverogenin B,2TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	3811.3	Semi standard non polar	33892256
Priverogenin B,2TMS,isomer #2	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C)C3C1	3819.3	Semi standard non polar	33892256
Priverogenin B,2TMS,isomer #3	CC1(C)CC(O[Si](C)(C)C)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C)C3C1	3836.9	Semi standard non polar	33892256
Priverogenin B,3TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C)C3C1	3766.6	Semi standard non polar	33892256
Priverogenin B,1TBDMS,isomer #1	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	4066.6	Semi standard non polar	33892256
Priverogenin B,1TBDMS,isomer #2	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C(C)(C)C)C3C1	4098.5	Semi standard non polar	33892256
Priverogenin B,1TBDMS,isomer #3	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	4095.3	Semi standard non polar	33892256
Priverogenin B,2TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1	4261.1	Semi standard non polar	33892256
Priverogenin B,2TBDMS,isomer #2	CC1(C)CC(O)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C(C)(C)C)C3C1	4264.2	Semi standard non polar	33892256
Priverogenin B,2TBDMS,isomer #3	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C(C)(C)C)C3C1	4289.3	Semi standard non polar	33892256
Priverogenin B,3TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C23COC4(CCC5C6(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C6CCC5(C)C4(C)CC2O[Si](C)(C)C(C)(C)C)C3C1	4425.4	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 - Priverogenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1012900000-1fd58977eaa15c1386bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Priverogenin B GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1010019000-b163c7257d573969fa07	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Priverogenin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Priverogenin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 10V, Positive-QTOF	splash10-0a4r-0000900000-e9ab00ffd8b563801879	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 20V, Positive-QTOF	splash10-052r-0002900000-b3b21acd9b1e7645b079	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 40V, Positive-QTOF	splash10-0ap0-2239700000-d816bb742561a7c99c80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 10V, Negative-QTOF	splash10-00di-0000900000-77e78b421ab90e81544f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 20V, Negative-QTOF	splash10-0ab9-0000900000-e497f652b39bcc299fd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 40V, Negative-QTOF	splash10-054p-0022900000-6f4df2da286b81ad8384	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 10V, Negative-QTOF	splash10-00di-0000900000-e0c475e06206a301721d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 20V, Negative-QTOF	splash10-00di-0000900000-8cd33b55bfadb2cd781e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 40V, Negative-QTOF	splash10-00di-1000900000-a6df59bee362e63a1f06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 10V, Positive-QTOF	splash10-004i-0000900000-8e3c69119c836348ad9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 20V, Positive-QTOF	splash10-056r-0309800000-4253fa775b760e13bfef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Priverogenin B 40V, Positive-QTOF	splash10-0a4r-3938400000-87e2aad579854c3428a9	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

FDB013167

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314519

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Priverogenin B (HMDB0034644)

MOL for HMDB0034644 (Priverogenin B)

3D MOL for HMDB0034644 (Priverogenin B)

3D SDF for HMDB0034644 (Priverogenin B)

3D-SDF for HMDB0034644 (Priverogenin B)

PDB for HMDB0034644 (Priverogenin B)

3D PDB for HMDB0034644 (Priverogenin B)

SMILES for HMDB0034644 (Priverogenin B)

INCHI for HMDB0034644 (Priverogenin B)

Structure for HMDB0034644 (Priverogenin B)

3D Structure for HMDB0034644 (Priverogenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra