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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:47:47 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035775

Secondary Accession Numbers

HMDB35775

Metabolite Identification

Common Name

11-Deoxoglycyrrhetinic acid

Description

11-Deoxoglycyrrhetinic 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 11-Deoxoglycyrrhetinic acid.

Structure

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


  Mrv0541 02241216262D          

 36 40  0  0  0  0            999 V2000
    5.5098    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5098   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2243   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9388    0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9388   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6532    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3677    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0821   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    0.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7966    2.6224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0821    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.5599    0.0000 H   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
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  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
 15 20  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  1  1  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
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 19 33  1  6  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
 15 36  1  1  0  0  0
M  END

HMDB0035775
     RDKit          3D
11-Deoxoglycyrrhetinic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6409   -0.7915    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.8122   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.1252   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    0.2890   -1.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2002    1.0201   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.3005   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.7319   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.6045    0.4602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318    0.7003    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.7052   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7077   -1.8140    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6146   -0.4054    0.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2053    0.1388    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6338    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7054    1.9649    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.8253    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.6665    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    0.6619   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -0.0470   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4615    0.0307    1.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3451    1.0842    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3845   -1.1571   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1476   -2.2287   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4979    1.9055    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.6996   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1528    1.2442    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.1916    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.2107    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0541    2.5435   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.6022    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    2.7324   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6961   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -1.1438   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.3339   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.6266   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6779   -0.3006   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    1.5244   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.8243   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    0.5877   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.1848    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.1223    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.6277    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.6436    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    1.8480    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5834   -1.6842   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  9 46  1  0
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 29 72  1  0
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 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241216262D          

 36 40  0  0  0  0            999 V2000
    5.5098    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5098   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2243   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5111    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  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
 15 20  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  1  1  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
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 19 33  1  6  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
 15 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035775

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
JZFSMVXQUWRSIW-BTJIZOSBSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.046811047766525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
6.594833433333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615417665120949

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234172961267

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035775
     RDKit          3D
11-Deoxoglycyrrhetinic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6409   -0.7915    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.8122   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.1252   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    0.2890   -1.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2002    1.0201   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.3005   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.7319   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.6045    0.4602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318    0.7003    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.7052   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7077   -1.8140    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.6974    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.4054    0.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2053    0.1388    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6338    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7054    1.9649    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.8253    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.6665    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    0.6619   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -0.0470   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.4011   -1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6289   -0.6613   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    1.6254   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.1560   -2.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    2.1258   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    0.7404   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.1324    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0307    1.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3451    1.0842    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.2642    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.6372    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.6407    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3845   -1.1571   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.2200    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.1638    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -1.4659    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.2287   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -2.9862   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -2.0400   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -0.0880   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391    1.9822   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.9146   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    2.1449   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.9055    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.6996   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.2674    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.4825    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    1.0691    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -0.8018   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -2.7403    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -2.0560    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -2.0049    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -2.5374    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    1.2442    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.1916    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.2107    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.3037   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.5435   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.6022    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    2.7324   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6961   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -1.1438   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.3339   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.6266   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.8147   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.3006   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    1.5244   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.8243   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    0.5877   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.1848    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.1223    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.6277    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.6436    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    1.8480    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.2976    2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -2.0689    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.0412    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.5762    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -0.3982   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.9430   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -1.6842   -1.1773 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 10  2  1  0
 32 13  1  0
 15  8  1  0
 32 18  1  0
 28 19  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  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  6
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 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      10.285   0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.951  -0.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.951  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.285  -2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.619  -2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.619  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.952   0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.952  -2.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.286  -2.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.286  -0.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.286   2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.952   1.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.620   0.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.620   1.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.953   2.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.953  -0.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.287   0.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.287   1.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.287   4.895   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.953   4.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.621   2.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.621   4.125   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.618  -2.805   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.285  -4.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.951  -3.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.619   1.045   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.286   1.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.620  -1.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.287   3.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.287   6.435   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.621   7.205   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.953   7.205   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.953   5.665   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      11.619  -3.575   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      12.952  -1.265   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      16.953   1.045   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8   34                                             
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12   35                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   36                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   30   33                                             
CONECT   20   15   19                                                       
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                                                            
CONECT   30   19   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0035775
HETATM    1  C1  UNL     1      -5.641  -0.791   0.752  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.723  -0.812  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.917  -2.125  -1.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.111   0.289  -1.360  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.200   1.020  -0.869  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.986   1.301  -1.561  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.546   1.732  -0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.817   0.605   0.460  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.132   0.700   1.945  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.270  -0.705  -0.119  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.708  -1.814   0.694  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.306  -1.697   1.131  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.615  -0.405   0.996  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.205   0.139   2.350  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.327   0.634   0.181  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.705   1.965   0.234  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.764   1.825   0.044  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.404   0.667   0.048  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.868   0.662  -0.151  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.350  -0.047  -1.381  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.793   0.401  -1.578  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.629  -0.661  -2.232  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.878   1.625  -2.416  1.00  0.00           C  
HETATM   24  O2  UNL     1       3.824   2.156  -2.864  1.00  0.00           O  
HETATM   25  O3  UNL     1       6.145   2.126  -2.663  1.00  0.00           O  
HETATM   26  C23 UNL     1       5.438   0.740  -0.244  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.970  -0.132   0.874  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.461   0.031   1.066  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.345   1.084   2.183  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.864  -1.264   1.454  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.526  -1.637   0.986  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.718  -0.641   0.249  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.384  -1.157  -1.136  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.131   0.220   0.879  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.241  -1.164   1.706  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.522  -1.466   0.524  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.148  -2.229  -1.968  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.957  -2.986  -0.493  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.893  -2.040  -1.681  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.424  -0.088  -2.356  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.139   1.982  -1.077  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.148   0.915  -2.146  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.421   2.145  -2.141  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.498   1.905   0.385  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.020   2.700  -0.171  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.147  -0.267   2.455  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.530   1.483   2.397  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.197   1.069   2.017  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.784  -0.802  -1.141  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.831  -2.740   0.047  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.419  -2.056   1.541  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.282  -2.005   2.225  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.696  -2.537   0.671  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.153   1.244   2.364  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.804  -0.192   2.668  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.876  -0.211   3.164  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.232   0.304  -0.899  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.054   2.543  -0.673  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.977   2.602   1.090  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.355   2.732  -0.108  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.287   1.696  -0.206  1.00  0.00           H  
HETATM   62  H29 UNL     1       3.362  -1.144  -1.301  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.784   0.334  -2.253  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.606  -1.627  -1.703  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.297  -0.815  -3.291  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.678  -0.301  -2.226  1.00  0.00           H  
HETATM   67  H34 UNL     1       6.762   1.524  -3.219  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.314   1.824  -0.010  1.00  0.00           H  
HETATM   69  H36 UNL     1       6.529   0.588  -0.372  1.00  0.00           H  
HETATM   70  H37 UNL     1       5.208  -1.185   0.620  1.00  0.00           H  
HETATM   71  H38 UNL     1       5.528   0.122   1.774  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.377   1.628   2.085  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.502   0.644   3.170  1.00  0.00           H  
HETATM   74  H41 UNL     1       4.142   1.848   2.034  1.00  0.00           H  
HETATM   75  H42 UNL     1       2.928  -1.298   2.589  1.00  0.00           H  
HETATM   76  H43 UNL     1       3.615  -2.069   1.179  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.943  -2.041   1.870  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.613  -2.576   0.353  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.388  -0.398  -1.912  1.00  0.00           H  
HETATM   80  H47 UNL     1       1.128  -1.943  -1.469  1.00  0.00           H  
HETATM   81  H48 UNL     1      -0.583  -1.684  -1.177  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   10
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   15
CONECT    9   46   47   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   32
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   58   59
CONECT   17   18   18   60
CONECT   18   19   32
CONECT   19   20   28   61
CONECT   20   21   62   63
CONECT   21   22   23   26
CONECT   22   64   65   66
CONECT   23   24   24   25
CONECT   25   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30
CONECT   29   72   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
END

HMDB0035775
     RDKit          3D
11-Deoxoglycyrrhetinic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.6409   -0.7915    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.8122   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.1252   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    0.2890   -1.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2002    1.0201   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.3005   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.7319   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.6045    0.4602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318    0.7003    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.7052   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7077   -1.8140    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.6974    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.4054    0.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2053    0.1388    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.6338    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7054    1.9649    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.8253    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.6665    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    0.6619   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -0.0470   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.4011   -1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6289   -0.6613   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    1.6254   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.1560   -2.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    2.1258   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    0.7404   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.1324    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0307    1.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3451    1.0842    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.2642    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.6372    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.6407    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3845   -1.1571   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.2200    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.1638    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -1.4659    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.2287   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -2.9862   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -2.0400   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -0.0880   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391    1.9822   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.9146   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    2.1449   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.9055    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.6996   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.2674    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.4825    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    1.0691    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -0.8018   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -2.7403    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -2.0560    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -2.0049    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -2.5374    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    1.2442    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.1916    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.2107    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.3037   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.5435   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.6022    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    2.7324   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6961   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -1.1438   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.3339   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.6266   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.8147   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.3006   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    1.5244   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.8243   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    0.5877   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.1848    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.1223    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.6277    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.6436    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    1.8480    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.2976    2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -2.0689    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.0412    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.5762    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -0.3982   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.9430   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -1.6842   -1.1773 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 10  2  1  0
 32 13  1  0
 15  8  1  0
 32 18  1  0
 28 19  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  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  6
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Deoxoglycyrrhetinate	Generator
11-Deoxyglycyrrhetinic acid	ChEMBL, HMDB
11-Deoxyglycyrrhetinate	Generator, HMDB
11-deoxo-18beta-Glycyrrhetic acid	HMDB
11-deoxo-18beta-Glycyrrhetinic acid	HMDB
11-Deoxoglycyrrhetic acid	HMDB
3-Hydroxy-(3beta,20beta)-olean-12-en-29-Oic acid	HMDB
Anaphalisoleanenoic acid	HMDB
Olean-12-en-30-Oic acid, 3beta-hydroxy- (8ci)	HMDB
11-Deoxy glycyrrhetinic acid	MeSH, HMDB
11-DOGA	MeSH, HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

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

Traditional Name

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

564-16-9

SMILES

[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1

InChI Key

JZFSMVXQUWRSIW-BTJIZOSBSA-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
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035775)
Cell membrane (HMDB: HMDB0035775)

Cellular substructure

Extracellular (HMDB: HMDB0035775)
Membrane (HMDB: HMDB0035775)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035775)

Source

Endogenous

Endogenous (HMDB: HMDB0035775)

Plant

Plant (HMDB: HMDB0035775)

Animal

Animal (HMDB: HMDB0035775)

Exogenous

Food

Food (HMDB: HMDB0035775)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035775)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035775)

Cellular process

Cell signaling (HMDB: HMDB0035775)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035775)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035775)

Nutrient

Nutrient (HMDB: HMDB0035775)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035775)

Emulsifier (HMDB: HMDB0035775)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	330 °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	0.00055 g/L	ALOGPS
logP	7.19	ALOGPS
logP	6.59	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.62 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.936	31661259
DarkChem	[M-H]-	198.34	31661259
DeepCCS	[M-2H]-	236.944	30932474
DeepCCS	[M+Na]+	211.139	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	219.7	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	212.0	32859911
AllCCS	[M+Na-2H]-	214.0	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Deoxoglycyrrhetinic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3259.8	Standard polar	33892256
11-Deoxoglycyrrhetinic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3604.6	Standard non polar	33892256
11-Deoxoglycyrrhetinic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3699.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Deoxoglycyrrhetinic acid,1TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3797.2	Semi standard non polar	33892256
11-Deoxoglycyrrhetinic acid,1TMS,isomer #2	CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]3(C)CC[C@]21C	3668.7	Semi standard non polar	33892256
11-Deoxoglycyrrhetinic acid,2TMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]3(C)CC[C@]21C	3671.7	Semi standard non polar	33892256
11-Deoxoglycyrrhetinic acid,1TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	4005.9	Semi standard non polar	33892256
11-Deoxoglycyrrhetinic acid,1TBDMS,isomer #2	CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)CC[C@]21C	3931.5	Semi standard non polar	33892256
11-Deoxoglycyrrhetinic acid,2TBDMS,isomer #1	CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)CC[C@]21C	4152.0	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 - 11-Deoxoglycyrrhetinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0016900000-967ca61313ac71cd4ac7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Deoxoglycyrrhetinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1001390000-e0c1cf5f330b8f2434b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Deoxoglycyrrhetinic 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 - 11-Deoxoglycyrrhetinic acid 10V, Positive-QTOF	splash10-052r-0001900000-c4d1b3183695ce9c7cb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 20V, Positive-QTOF	splash10-01p6-0016900000-bf145fd83683b979da4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 40V, Positive-QTOF	splash10-0gbc-1339200000-588e628f03badd5710b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 10V, Negative-QTOF	splash10-0a4i-0001900000-9a33d3cddaa7c4abc2f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 20V, Negative-QTOF	splash10-08fu-0003900000-9c12d3699b3f48ae35fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 40V, Negative-QTOF	splash10-000e-2009800000-14a558c2158bc5663744	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 20V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 40V, Negative-QTOF	splash10-0a4i-1000900000-c8239ac176478007e331	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 10V, Positive-QTOF	splash10-0a4i-0001900000-ddcec89e34cd9c7fcce9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 20V, Positive-QTOF	splash10-0a4i-0293400000-050ba2d74dc0752c53a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Deoxoglycyrrhetinic acid 40V, Positive-QTOF	splash10-00dr-0931000000-7f3f4ac7a0632c032b13	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014520

KNApSAcK ID

C00054267

Chemspider ID

10217307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305517

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 11-Deoxoglycyrrhetinic acid (HMDB0035775)

MOL for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

3D MOL for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

3D SDF for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

3D-SDF for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

PDB for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

3D PDB for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

SMILES for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

INCHI for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

Structure for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

3D Structure for HMDB0035775 (11-Deoxoglycyrrhetinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra