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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:48:54 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036652

Secondary Accession Numbers

HMDB36652

Metabolite Identification

Common Name

(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid

Description

(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid.

Structure

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


  Mrv0541 01101308272D          

 36 40  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  1  0  0  0
 19 33  1  6  0  0  0
  2 34  1  0  0  0  0
 15 35  1  1  0  0  0
 20 36  1  1  0  0  0
M  END

HMDB0036652
     RDKit          3D
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -2.5499    2.0441    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.8510    1.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8431    0.6040   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4044    0.3664   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.4214   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.4540   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3058   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.4321   -0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5614    0.6567   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.7006    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.7114    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.9299    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    0.6374    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    0.8457    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.7512    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.2289    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -1.6502    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7369    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.9667   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.1329   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5825    0.0712   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.5635   -3.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    1.3222   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -0.5242   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0645    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3220    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2445    1.6800    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    2.3592    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.0305    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.0071    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1534    2.4332   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.3198   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    2.4212   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    0.4743    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.1099   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.2146   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    1.4389   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3459    2.9209    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.4347    3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.1447    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.3627    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.0171   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.0612    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 75  1  0
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 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END


  Mrv0541 01101308272D          

 36 40  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  1  0  0  0
 19 33  1  6  0  0  0
  2 34  1  0  0  0  0
 15 35  1  1  0  0  0
 20 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036652

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
UYHSBQDAYWOYNS-LDQQKAIHSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.785052349831325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.959059969666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.375237801053352

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644702573589286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6818248929099625

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.05

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036652
     RDKit          3D
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -2.5499    2.0441    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.8510    1.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8431    0.6040   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4044    0.3664   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.4214   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.4540   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3058   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.4321   -0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5614    0.6567   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.7006    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.7114    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.9299    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    0.6374    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    0.8457    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.7512    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.2289    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -1.6502    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7369    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.9667   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.1329   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.9587   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677   -1.2321   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.9440   -0.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0077   -1.6401    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.8391   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.7783   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -0.4087   -1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5825    0.0712   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.5635   -3.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    1.3222   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -0.5242   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0645    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3220    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2445    1.6800    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    2.3592    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.0305    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.0071    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    3.0178    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.0365    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.5943   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.4332   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.3198   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    2.4212   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    0.4743    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.1099   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.2146   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    1.4389   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.8384    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    2.5753    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    1.6134    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459    2.9209    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.4347    3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.1447    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.3627    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.0171   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.0612    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.5411    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.7597    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -1.9837   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -2.8442    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -3.0930   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.1484    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5264   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.0994   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -2.2370   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.7899    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -2.7170    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -1.2207    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -2.8777   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.5767   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -2.2733   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -2.4201   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0573   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -1.6163   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.1162   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.6366    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.3321    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    1.7638    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    2.5642    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    0.8074    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    2.9324    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  2  1  0
 27  3  1  0
 23  4  1  0
 21  7  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.902   1.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.235   0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.235  -0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.902  -1.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.568  -0.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.568   0.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.234   1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.234  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.901  -0.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.901   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.901   3.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.234   2.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.567   1.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.567   2.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.767   3.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.767   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.100   1.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.100   2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.100   6.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.767   5.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.434   3.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.434   5.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.569  -1.676   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.902  -3.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.235  -2.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.568   2.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.901   2.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.567  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.434   2.174   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.768   2.944   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.434   0.634   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.100   7.564   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.767   6.794   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.569   1.404   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.767   2.174   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -0.567   6.024   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   28                                             
CONECT   14   11   13   15                                                  
CONECT   15   14   18   20   35                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   32   33                                             
CONECT   20   15   19   36                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19                                                            
CONECT   33   19                                                            
CONECT   34    2                                                            
CONECT   35   15                                                            
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0036652
HETATM    1  C1  UNL     1      -2.550   2.044   1.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.297   0.851   1.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.843   0.604  -0.289  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.404   0.366  -0.498  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.687   1.421  -0.803  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.769   1.454  -1.062  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.321   0.306  -0.251  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.798   0.432  -0.119  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.561   0.657  -1.372  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.012   1.701   0.731  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.304   1.711   1.475  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.987   2.930   1.320  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.226   0.637   1.104  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.382   0.846   0.831  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.711  -0.751   1.067  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.785  -1.229   2.532  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.611  -1.650   0.291  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.287  -0.737   0.693  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.929  -1.967  -0.098  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.395  -2.133  -0.015  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.720  -0.959  -0.727  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.968  -1.232  -2.198  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.752  -0.944  -0.393  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.008  -1.640   0.950  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.538  -1.839  -1.370  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.996  -1.778  -1.135  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.611  -0.409  -1.084  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.583   0.071  -2.519  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.114  -0.564  -3.465  1.00  0.00           O  
HETATM   30  O4  UNL     1      -4.133   1.322  -2.751  1.00  0.00           O  
HETATM   31  C27 UNL     1      -5.059  -0.524  -0.732  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.500   0.064   0.547  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.765   1.322   0.955  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.244   1.680   2.355  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.888   2.359   0.068  1.00  0.00           O  
HETATM   36  H1  UNL     1      -1.479   2.031   1.450  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.693   2.007   2.764  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.029   3.018   1.336  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.379   0.036   1.794  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.140   1.594  -0.788  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.153   2.433  -0.894  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.887   1.320  -2.155  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.231   2.421  -0.822  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.907   0.474   0.793  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.893   1.110  -2.129  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.118  -0.215  -1.756  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.362   1.439  -1.213  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.183   1.838   1.454  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.060   2.575   0.017  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.142   1.613   2.592  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.346   2.921   0.397  1.00  0.00           H  
HETATM   52  H17 UNL     1       4.298  -0.435   3.141  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.176  -2.145   2.649  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.835  -1.363   2.838  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.242  -2.017  -0.662  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.543  -1.061   0.041  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.922  -2.541   0.877  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.619  -0.760   1.605  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.270  -1.984  -1.128  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.339  -2.844   0.436  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.250  -3.093  -0.542  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.206  -2.148   1.071  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.400  -0.526  -2.858  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.030  -1.099  -2.478  1.00  0.00           H  
HETATM   65  H30 UNL     1       0.691  -2.237  -2.508  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.093  -1.790   1.115  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.683  -2.717   0.856  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.452  -1.221   1.777  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.230  -2.878  -1.103  1.00  0.00           H  
HETATM   70  H35 UNL     1      -1.310  -1.577  -2.405  1.00  0.00           H  
HETATM   71  H36 UNL     1      -3.472  -2.273  -2.042  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.383  -2.420  -0.303  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.511   2.057  -3.013  1.00  0.00           H  
HETATM   74  H39 UNL     1      -5.355  -1.616  -0.705  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.746  -0.116  -1.534  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.413  -0.637   1.419  1.00  0.00           H  
HETATM   77  H42 UNL     1      -6.577   0.332   0.505  1.00  0.00           H  
HETATM   78  H43 UNL     1      -6.337   1.764   2.407  1.00  0.00           H  
HETATM   79  H44 UNL     1      -4.711   2.564   2.759  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.966   0.807   3.005  1.00  0.00           H  
HETATM   81  H46 UNL     1      -5.631   2.932   0.357  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   33   39
CONECT    3    4   27   40
CONECT    4    5    5   23
CONECT    5    6   41
CONECT    6    7   42   43
CONECT    7    8   21   44
CONECT    8    9   10   18
CONECT    9   45   46   47
CONECT   10   11   48   49
CONECT   11   12   13   50
CONECT   12   51
CONECT   13   14   14   15
CONECT   15   16   17   18
CONECT   16   52   53   54
CONECT   17   55   56   57
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24   25
CONECT   24   66   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   31
CONECT   28   29   29   30
CONECT   30   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   35
CONECT   34   78   79   80
CONECT   35   81
END

HMDB0036652
     RDKit          3D
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -2.5499    2.0441    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.8510    1.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8431    0.6040   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4044    0.3664   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.4214   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.4540   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3058   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.4321   -0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5614    0.6567   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.7006    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.7114    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    2.9299    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    0.6374    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    0.8457    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -0.7512    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.2289    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -1.6502    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7369    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.9667   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.1329   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.9587   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677   -1.2321   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.9440   -0.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0077   -1.6401    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.8391   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.7783   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -0.4087   -1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5825    0.0712   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.5635   -3.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    1.3222   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -0.5242   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0645    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3220    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2445    1.6800    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    2.3592    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.0305    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.0071    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    3.0178    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.0365    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.5943   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.4332   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.3198   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    2.4212   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    0.4743    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.1099   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.2146   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    1.4389   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.8384    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    2.5753    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    1.6134    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459    2.9209    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.4347    3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.1447    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.3627    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.0171   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.0612    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.5411    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.7597    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -1.9837   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -2.8442    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -3.0930   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.1484    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5264   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.0994   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -2.2370   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.7899    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -2.7170    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -1.2207    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -2.8777   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.5767   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -2.2733   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -2.4201   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0573   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -1.6163   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.1162   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.6366    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.3321    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    1.7638    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    2.5642    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    0.8074    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    2.9324    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  2  1  0
 27  3  1  0
 23  4  1  0
 21  7  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2XI,20b)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20b)-2,20-dihydroxy-3-oxo-12-ursen-28-Oic acid	Generator
(2XI,20beta)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20β)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20β)-2,20-dihydroxy-3-oxo-12-ursen-28-Oic acid	Generator
(1R,2S,4AR,6as,6BR,12ar,14BS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1

InChI Key

UYHSBQDAYWOYNS-LDQQKAIHSA-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
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036652)
Cell membrane (HMDB: HMDB0036652)

Cellular substructure

Extracellular (HMDB: HMDB0036652)
Membrane (HMDB: HMDB0036652)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036652)

Source

Endogenous

Endogenous (HMDB: HMDB0036652)

Plant

Plant (HMDB: HMDB0036652)

Animal

Animal (HMDB: HMDB0036652)

Exogenous

Food

Food (HMDB: HMDB0036652)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036652)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036652)

Cellular process

Cell signaling (HMDB: HMDB0036652)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036652)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036652)

Nutrient

Nutrient (HMDB: HMDB0036652)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036652)

Emulsifier (HMDB: HMDB0036652)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0033 g/L	ALOGPS
logP	5.1	ALOGPS
logP	4.96	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.05 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.701	31661259
DarkChem	[M-H]-	200.784	31661259
DeepCCS	[M-2H]-	250.345	30932474
DeepCCS	[M+Na]+	224.901	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.6	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid	[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O	3207.4	Standard polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid	[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O	3767.3	Standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid	[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O	3928.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C	4055.3	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	4028.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O	3943.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	3999.4	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O[Si](C)(C)C	3961.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C	3972.9	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O	3887.4	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	3946.4	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O	3879.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O[Si](C)(C)C	3905.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C	3912.3	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O[Si](C)(C)C	3870.8	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O	3828.1	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,4TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O[Si](C)(C)C	3837.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,4TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@]1(C)O[Si](C)(C)C	3827.6	Standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4279.7	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	4254.3	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O	4197.6	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,1TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	4235.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4434.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4425.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4397.9	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O	4345.0	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O	4403.1	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,2TBDMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O	4339.5	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4531.4	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O[Si](C)(C)C(C)(C)C	4504.3	Semi standard non polar	33892256
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid,3TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]1(C)O	4451.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-1001900000-9ce2cfd9562098d36aa6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1000129000-1225613f8c8f2f1fd5c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 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 - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-014r-0000900000-bdd9de1495aa9e456fdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0gi0-0011900000-2bcf5c4bae250fa045a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-00di-0479800000-8a533014455653a8d354	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-000i-0000900000-5ca1a967de8a92fc48f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-00rl-0000900000-add1d7c4cbab094c1367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-00ou-1002900000-a45267d4a648ccfcf9b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 10V, Negative-QTOF	splash10-000i-0000900000-6a75a140e72d68a6c193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 20V, Negative-QTOF	splash10-000i-0000900000-47ca96216497c9cb9830	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 40V, Negative-QTOF	splash10-00y0-0000900000-15654a2f6c1de5aefccf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 10V, Positive-QTOF	splash10-014i-0000900000-8f81521a4c60e1897174	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 20V, Positive-QTOF	splash10-0uxr-2005900000-40c8bdb8aac6a105f573	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid 40V, Positive-QTOF	splash10-100r-1639200000-b1d0de77d2bd2ae863e3	2021-09-23	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

FDB015578

KNApSAcK ID

Not Available

Chemspider ID

35014178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752022

PDB ID

Not Available

ChEBI ID

168713

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 (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid (HMDB0036652)

MOL for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

3D MOL for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

3D SDF for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

3D-SDF for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

PDB for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

3D PDB for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

SMILES for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

INCHI for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

Structure for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

3D Structure for HMDB0036652 ((2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra