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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:03 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035263

Secondary Accession Numbers

HMDB35263

Metabolite Identification

Common Name

Oxyallobetulin

Description

Avenestergenin A1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Avenestergenin A1 is a moderately basic compound (based on its pKa).

Structure

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


  Mrv0541 02241207472D          

 33 38  0  0  0  0            999 V2000
    2.1319   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -2.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  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 21  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0035263
     RDKit          3D
Oxyallobetulin
 81 86  0  0  0  0  0  0  0  0999 V2000
    5.7717   -1.2174   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.1399   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    1.1481   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.0160    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.7840    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.9746    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.0644    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0404    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.8264    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.2046    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.3444   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.6957   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.2430   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.0732   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.5685   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    1.3777    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.4888   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.7904   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.5473   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328    0.9181   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.3578   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    0.1681    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -1.6987   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.6356   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.6501    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.5767    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -1.0451   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.2532   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -0.0556   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9379    1.9001   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.2372    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.3557    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.8717   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1224   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -1.6413   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3382    0.6698   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.5216   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.0881    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.2742    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    0.2999    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    1.7903    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0073    0.4163    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.6926    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.0282    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.8569    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.6507   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -1.2514   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6074    1.9167    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3135    2.2013    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    2.4728   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6592    1.7804   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3357   -1.9655   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0
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 26 75  1  0
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 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
M  END


  Mrv0541 02241207472D          

 33 38  0  0  0  0            999 V2000
    2.1319   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035263

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3

> <INCHI_KEY>
BVJDDPRBYGBPKD-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73571991842031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
6.512026702333334

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216125745612

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
130.72079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035263
     RDKit          3D
Oxyallobetulin
 81 86  0  0  0  0  0  0  0  0999 V2000
    5.7717   -1.2174   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.1399   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    1.1481   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.0160    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.7840    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.9746    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.0644    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0404    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.8264    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.2046    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.3444   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.6957   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.2430   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.0732   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.5685   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    1.3777    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.4888   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.7904   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.5473   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328    0.9181   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.3578   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    0.1681    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -1.6987   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.6356   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.6501    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.5767    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -1.0451   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.2532   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -0.0556   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.4671   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.9001   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.2372    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.3557    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.8717   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1224   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -1.6413   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    1.9776   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.6698   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.5216   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.0881    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.2742    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    0.2999    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    1.7903    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.2162    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.0456    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.4163    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.6926    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.0282    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.8569    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.6507   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -1.2514   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    1.6049   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.3496   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.9570   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.8410   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.2746   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.9167    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    0.8288    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    2.2013    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    2.4728   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.0718   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.3251   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    2.5121   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    0.0634   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    1.7804   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.2016    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    1.2944    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081   -0.1530    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885   -1.5281   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -2.4849    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357   -1.9655   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.0741   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -2.6675    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -1.5887    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.0759    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.6516    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.5969   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -3.1137   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.9472   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -1.0264    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    0.1019   -2.2226 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 30  2  1  0
 29  6  1  0
 32  6  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  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       3.980  -0.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.171   0.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.961   1.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.508   2.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.234   3.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.770   3.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.369   3.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.222   3.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.096   1.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.923   3.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.432  -2.738   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.578  -1.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.897  -3.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.171  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.444  -2.993   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.654  -3.948   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.036  -1.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.444  -1.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.209  -0.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.388   2.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.496   0.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.369  -0.573   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.032  -1.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.369  -0.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.305   1.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.706   1.846   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.980   0.955   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.680   2.101   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.598   2.865   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.216   1.974   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.036   1.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.508   1.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.145   0.000   0.000  0.00  0.00           C+0
CONECT    1    2   12   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2   21                                                       
CONECT    4    5   32                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26   29                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21   25                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    1   11   13   22                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1   15   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    3    9   20   22                                             
CONECT   22   12   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    9   24   26                                                  
CONECT   26    6   25   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29    6   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    4   27   31   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0035263
HETATM    1  C1  UNL     1       5.772  -1.217  -1.276  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.407   0.140  -0.659  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.367   1.148  -1.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.428  -0.016   0.811  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.447   0.784   1.584  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.127   0.975   0.872  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.954   1.064   1.742  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.970  -0.040   1.714  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.831  -0.826   0.468  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.455  -2.205   0.791  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.669  -0.344  -0.706  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.058   0.696  -1.552  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.256   1.243  -1.041  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.163   0.073  -0.808  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.533   0.569  -0.329  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.536   1.378   0.892  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.015   1.489  -1.465  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.479   1.790  -1.382  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.294   0.547  -1.352  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.633   0.918  -1.123  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.889  -0.358  -0.221  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.422   0.168   1.047  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.590  -1.699  -0.495  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.424  -0.636  -0.313  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.922  -1.650   0.637  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.499  -1.577   1.043  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.583  -1.045  -0.030  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.439  -2.253  -0.988  1.00  0.00           C  
HETATM   29  C28 UNL     1       3.038  -0.056  -0.191  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.009   0.467  -1.209  1.00  0.00           C  
HETATM   31  O2  UNL     1       3.938   1.900  -1.116  1.00  0.00           O  
HETATM   32  C30 UNL     1       3.298   2.237   0.063  1.00  0.00           C  
HETATM   33  O3  UNL     1       2.898   3.356   0.471  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.893  -1.872  -1.104  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.012  -1.122  -2.335  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.598  -1.641  -0.665  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.580   1.978  -0.523  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.338   0.670  -1.472  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.956   1.522  -2.192  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.324  -1.088   1.123  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.458   0.274   1.173  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.266   0.300   2.574  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.871   1.790   1.830  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.330   1.216   2.799  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.428   2.046   1.543  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.007   0.416   2.060  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.202  -0.693   2.618  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.316  -2.028   1.511  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.793  -2.857   1.349  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.947  -2.651  -0.088  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.810  -1.251  -1.377  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.708   1.605  -1.721  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.838   0.350  -2.608  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.157   1.957  -0.238  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.673   1.841  -1.908  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.418  -0.275  -1.865  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.607   1.917   1.153  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.818   0.829   1.837  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.314   2.201   0.850  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.494   2.473  -1.265  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.744   1.072  -2.435  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.732   2.325  -2.334  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.727   2.512  -0.579  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.247   0.063  -2.340  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.659   1.780  -0.619  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.973  -0.202   1.975  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.512   1.294   1.084  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.508  -0.153   1.116  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.689  -1.528  -0.461  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.242  -2.485   0.174  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.336  -1.965  -1.545  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.311  -1.074  -1.358  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.205  -2.668   0.228  1.00  0.00           H  
HETATM   74  H41 UNL     1      -3.537  -1.589   1.584  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.386  -1.076   2.019  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.210  -2.652   1.265  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.490  -2.597  -1.226  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.022  -3.114  -0.511  1.00  0.00           H  
HETATM   79  H46 UNL     1      -0.015  -1.947  -1.951  1.00  0.00           H  
HETATM   80  H47 UNL     1       3.464  -1.026   0.173  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.863   0.102  -2.223  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   30
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   29   32
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   27
CONECT   10   48   49   50
CONECT   11   12   29   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   27   56
CONECT   15   16   17   24
CONECT   16   57   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   21   64
CONECT   20   65
CONECT   21   22   23   24
CONECT   22   66   67   68
CONECT   23   69   70   71
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   77   78   79
CONECT   29   30   80
CONECT   30   31   81
CONECT   31   32
CONECT   32   33   33
END

HMDB0035263
     RDKit          3D
Oxyallobetulin
 81 86  0  0  0  0  0  0  0  0999 V2000
    5.7717   -1.2174   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.1399   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    1.1481   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.0160    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.7840    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.9746    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.0644    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0404    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.8264    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.2046    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.3444   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.6957   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.2430   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.0732   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.5685   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    1.3777    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.4888   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.7904   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.5473   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328    0.9181   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.3578   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    0.1681    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -1.6987   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.6356   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.6501    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.5767    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -1.0451   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.2532   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -0.0556   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.4671   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.9001   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.2372    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.3557    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.8717   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1224   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -1.6413   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    1.9776   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.6698   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.5216   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.0881    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.2742    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    0.2999    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    1.7903    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.2162    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.0456    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.4163    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.6926    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.0282    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.8569    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.6507   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -1.2514   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    1.6049   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.3496   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.9570   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.8410   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.2746   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.9167    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    0.8288    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    2.2013    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    2.4728   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.0718   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.3251   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    2.5121   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    0.0634   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    1.7804   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.2016    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    1.2944    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081   -0.1530    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885   -1.5281   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -2.4849    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357   -1.9655   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.0741   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -2.6675    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -1.5887    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.0759    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.6516    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.5969   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -3.1137   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.9472   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -1.0264    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    0.1019   -2.2226 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 30  2  1  0
 29  6  1  0
 32  6  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

Traditional Name

10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

CAS Registry Number

24035-70-9

SMILES

CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3

InChI Key

BVJDDPRBYGBPKD-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
Oxosteroid
2-oxosteroid
Steroid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Aniline or substituted anilines
Phenylalkylamine
Benzoyl
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Cyclic alcohol
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Secondary amine
Hydrocarbon derivative
Primary alcohol
Amine
Carbonyl group
Organic oxide
Aldehyde
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035263)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035263)

Source

Endogenous

Endogenous (HMDB: HMDB0035263)

Plant

Plant (HMDB: HMDB0035263)

Animal

Animal (HMDB: HMDB0035263)

Exogenous

Food

Food (HMDB: HMDB0035263)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035263)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035263)

Cellular process

Cell signaling (HMDB: HMDB0035263)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035263)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035263)

Nutrient

Nutrient (HMDB: HMDB0035263)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035263)

Emulsifier (HMDB: HMDB0035263)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	310 °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	0.00012 g/L	ALOGPS
logP	5.67	ALOGPS
logP	6.51	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.72 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	6	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]+	206.781	31661259
DarkChem	[M-H]-	196.812	31661259
DeepCCS	[M-2H]-	244.323	30932474
DeepCCS	[M+Na]+	219.551	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.6	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyallobetulin	CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O	3014.0	Standard polar	33892256
Oxyallobetulin	CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O	3553.4	Standard non polar	33892256
Oxyallobetulin	CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O	3848.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxyallobetulin,1TMS,isomer #1	CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O[Si](C)(C)C)C(C)(C)C6CCC54C)C2C1OC3=O	3668.1	Semi standard non polar	33892256
Oxyallobetulin,1TBDMS,isomer #1	CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C6CCC54C)C2C1OC3=O	3883.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyallobetulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1024900000-e1d8ef4172212494c441	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyallobetulin GC-MS (1 TMS) - 70eV, Positive	splash10-03di-4026590000-eca75fe2a8d16c3d4559	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyallobetulin 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 - Oxyallobetulin 10V, Positive-QTOF	splash10-052r-0000900000-e3375a5fefead2737f6f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 20V, Positive-QTOF	splash10-0a4r-2027900000-586d98b0c72aab62de32	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 40V, Positive-QTOF	splash10-0aou-6169700000-41a9eacd82448306408e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 10V, Negative-QTOF	splash10-0a4i-0000900000-c2268fd4e1673f55d4d0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 20V, Negative-QTOF	splash10-0bt9-0000900000-2065225dd136386acee7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 40V, Negative-QTOF	splash10-0btm-0109400000-03d1a7f7cab9ed14bc61	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 20V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 40V, Negative-QTOF	splash10-0a4i-0000900000-deaf3b8b650306fb99ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 10V, Positive-QTOF	splash10-0a4i-0000900000-e8eb12bca87e30b12ed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 20V, Positive-QTOF	splash10-0a4r-0292400000-d6bb295c185ffb91eb28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyallobetulin 40V, Positive-QTOF	splash10-000i-2920000000-b9cf7920a99a8781305b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013925

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

73817651

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 Oxyallobetulin (HMDB0035263)

MOL for HMDB0035263 (Oxyallobetulin)

3D MOL for HMDB0035263 (Oxyallobetulin)

3D SDF for HMDB0035263 (Oxyallobetulin)

3D-SDF for HMDB0035263 (Oxyallobetulin)

PDB for HMDB0035263 (Oxyallobetulin)

3D PDB for HMDB0035263 (Oxyallobetulin)

SMILES for HMDB0035263 (Oxyallobetulin)

INCHI for HMDB0035263 (Oxyallobetulin)

Structure for HMDB0035263 (Oxyallobetulin)

3D Structure for HMDB0035263 (Oxyallobetulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra