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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:02 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039690

Secondary Accession Numbers

HMDB39690

Metabolite Identification

Common Name

Glycyrrhetol

Description

Glycyrrhetol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Glycyrrhetol.

Structure

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


  Mrv0541 05061311192D          

 33 37  0  0  0  0            999 V2000
   -1.8338   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4530    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7385    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9772   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9503    3.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0039690
     RDKit          3D
Glycyrrhetol
 81 85  0  0  0  0  0  0  0  0999 V2000
    5.3239    2.3890    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.5256    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3562    1.6647   -2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6893   -0.6543    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0666    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 81  1  0
M  END


  Mrv0541 05061311192D          

 33 37  0  0  0  0            999 V2000
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 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039690

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3

> <INCHI_KEY>
JCGXIYQLRYPHDG-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.252105458374515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-2-(hydroxymethyl)-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-icosahydropicen-13-one

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.558864280666666

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48941909028516

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28521003975669

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7220502062651172

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.32599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039690
     RDKit          3D
Glycyrrhetol
 81 85  0  0  0  0  0  0  0  0999 V2000
    5.3239    2.3890    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.5256    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    2.2989   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.6647   -2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.2218    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -0.6543    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0666    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.9643   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.7392    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.1692    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.0360   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -1.3823   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.1690   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.2728    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2605    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.3281    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.0520    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.2098    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    1.4309    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.9278    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -0.5651    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    0.2781    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    1.5365    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.3689   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    1.6170   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.7666   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    0.4420   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.4608   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.5463   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.9950   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.4376   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.1523   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.4369    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    3.4700    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    2.1588    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    2.2678    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    2.4009   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.3327   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.3327   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -0.2187   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102    0.3156    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -1.5414    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.1685    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -2.3725   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.3529   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.8003   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.0879    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -2.6640    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -3.0228   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.5444    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.3189   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.4820   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.4748   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.2198    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.3322    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.2286    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.6717    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    2.3021    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.7111    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -1.2967    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -1.5588    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -0.1375    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -0.1879    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    2.2902    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    1.7609   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.4682   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    2.4941   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -0.6507   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.7510   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461   -0.5698   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.4856   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    0.0364   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -1.4322   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    0.4748   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.2842   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -2.7152   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -3.1675   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.7108    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.0869   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.6147    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.3027   -0.5654 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33  2  1  0
 32  7  1  0
 30 11  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.423  -2.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.090  -3.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.756  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.756  -0.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.797   0.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.090   0.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.090   1.546   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.423   2.316   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.756   2.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.578   1.546   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.912   2.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.912   3.856   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.579   2.316   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.579   3.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.245   4.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.522   5.986   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.767  -4.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.757  -3.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.747  -4.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.423   0.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.423  -0.764   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.757   0.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.091  -0.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.091  -2.304   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.424  -3.074   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.578  -1.534   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.578   0.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.912  -0.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.245   0.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.245   1.546   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.579   0.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.968   5.986   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.507   6.040   0.000  0.00  0.00           O+0
CONECT    1    2   18   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   27                                             
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   15                                                       
CONECT   13   14   30                                                       
CONECT   14   13   15                                                       
CONECT   15   12   14   16   32                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1   17   19   24                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1    6   20   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    4   10   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   11   13   29   31                                             
CONECT   31   30                                                            
CONECT   32   15   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0039690
HETATM    1  C1  UNL     1       5.324   2.389   1.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.964   1.526   0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.581   2.299  -0.999  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.356   1.665  -2.196  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.643   0.222   0.364  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.689  -0.654   1.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.560  -1.067   0.158  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.265  -1.964  -0.831  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.540  -1.739   0.998  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.301  -2.169   0.260  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.666  -1.036  -0.555  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.853  -1.382  -2.049  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.441   0.169  -0.291  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.846   1.273   0.103  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.610   1.260   0.271  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.200   2.328   0.079  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.244  -0.052   0.662  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.672   0.210   0.886  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.739   1.431   1.819  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.380  -0.928   1.632  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.763  -0.565   2.081  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.521   0.278   1.107  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.859   1.536   1.665  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.935   0.369  -0.254  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.590   1.617  -0.890  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.532  -0.767  -1.108  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.466   0.442  -0.363  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.010  -0.461  -1.476  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.522  -0.546  -1.661  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.803  -0.995  -0.375  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.244  -2.438  -0.176  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.939   0.152  -0.461  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.494   1.437   0.041  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.313   3.470   1.138  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.331   2.159   1.777  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.533   2.268   2.192  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.675   2.401  -0.792  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.156   3.333  -0.958  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.092   2.333  -2.878  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.825  -0.219  -0.639  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.610   0.316   0.905  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.240  -1.541   1.459  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.251  -0.168   2.003  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.220  -2.373  -0.446  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.545  -1.353  -1.739  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.620  -2.800  -1.172  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.314  -1.088   1.865  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.987  -2.664   1.417  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.553  -3.023  -0.390  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.625  -2.544   1.054  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.352  -2.319  -2.307  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.473  -0.482  -2.600  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.892  -1.475  -2.344  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.387   2.220   0.310  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.771  -0.332   1.632  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.348   1.229   2.724  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.723   1.672   2.254  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.178   2.302   1.320  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.542  -1.711   0.834  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.787  -1.297   2.472  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.291  -1.559   2.240  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.789  -0.138   3.128  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.550  -0.188   0.995  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.566   2.290   1.135  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.614   1.761  -0.529  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.685   1.468  -2.006  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.927   2.494  -0.785  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.281  -0.651  -2.170  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.389  -1.751  -0.681  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.646  -0.570  -1.054  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.203   1.486  -0.711  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.380   0.036  -2.426  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.535  -1.432  -1.470  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.178   0.475  -1.913  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.381  -1.284  -2.484  1.00  0.00           H  
HETATM   76  H43 UNL     1      -2.122  -2.715  -0.804  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.460  -3.167  -0.551  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.382  -2.711   0.884  1.00  0.00           H  
HETATM   79  H46 UNL     1       3.105   0.087  -1.547  1.00  0.00           H  
HETATM   80  H47 UNL     1       3.084   1.615   1.070  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.173   2.303  -0.565  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    5   33
CONECT    3    4   37   38
CONECT    4   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   32
CONECT    8   44   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   30
CONECT   12   51   52   53
CONECT   13   14   14   32
CONECT   14   15   54
CONECT   15   16   16   17
CONECT   17   18   30   55
CONECT   18   19   20   27
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   27
CONECT   25   65   66   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   80   81
END

HMDB0039690
     RDKit          3D
Glycyrrhetol
 81 85  0  0  0  0  0  0  0  0999 V2000
    5.3239    2.3890    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.5256    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    2.2989   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.6647   -2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.2218    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -0.6543    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0666    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.9643   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.7392    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -2.1692    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.0360   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -1.3823   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.1690   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.2728    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.2605    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.3281    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.0520    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.2098    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    1.4309    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.9278    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -0.5651    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    0.2781    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    1.5365    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.3689   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    1.6170   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.7666   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    0.4420   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.4608   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.5463   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.9950   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.4376   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.1523   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.4369    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    3.4700    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    2.1588    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    2.2678    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    2.4009   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.3327   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.3327   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -0.2187   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102    0.3156    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -1.5414    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.1685    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -2.3725   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.3529   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.8003   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.0879    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -2.6640    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -3.0228   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.5444    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.3189   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.4820   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.4748   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.2198    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.3322    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.2286    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.6717    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    2.3021    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.7111    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -1.2967    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -1.5588    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -0.1375    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -0.1879    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    2.2902    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    1.7609   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.4682   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    2.4941   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -0.6507   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.7510   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461   -0.5698   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.4856   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    0.0364   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -1.4322   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    0.4748   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.2842   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -2.7152   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -3.1675   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.7108    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.0869   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.6147    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.3027   -0.5654 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 13 32  1  0
 32 33  1  0
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 32  7  1  0
 30 11  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
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 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 17 55  1  0
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 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,30-Dihydroxy-12-oleanen-11-one	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

10-hydroxy-2-(hydroxymethyl)-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-icosahydropicen-13-one

Traditional Name

10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-13-one

CAS Registry Number

14226-18-7

SMILES

CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3

InChI Key

JCGXIYQLRYPHDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-13670 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039690)
Cell membrane (HMDB: HMDB0039690)

Cellular substructure

Extracellular (HMDB: HMDB0039690)
Membrane (HMDB: HMDB0039690)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039690)

Source

Endogenous

Endogenous (HMDB: HMDB0039690)

Plant

Plant (HMDB: HMDB0039690)

Animal

Animal (HMDB: HMDB0039690)

Exogenous

Food

Food (HMDB: HMDB0039690)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039690)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039690)

Cellular process

Cell signaling (HMDB: HMDB0039690)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039690)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039690)

Nutrient

Nutrient (HMDB: HMDB0039690)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039690)

Emulsifier (HMDB: HMDB0039690)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 254 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.29	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.33 m³·mol⁻¹	ChemAxon
Polarizability	55.25 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]+	206.199	31661259
DarkChem	[M-H]-	198.829	31661259
DeepCCS	[M-2H]-	238.468	30932474
DeepCCS	[M+Na]+	213.696	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	215.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhetol	CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C	3257.6	Standard polar	33892256
Glycyrrhetol	CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C	3608.7	Standard non polar	33892256
Glycyrrhetol	CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C	3927.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhetol,1TMS,isomer #1	CC1(CO)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3922.2	Semi standard non polar	33892256
Glycyrrhetol,1TMS,isomer #2	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3913.2	Semi standard non polar	33892256
Glycyrrhetol,1TMS,isomer #3	CC1(CO)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3858.4	Semi standard non polar	33892256
Glycyrrhetol,2TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3930.0	Semi standard non polar	33892256
Glycyrrhetol,2TMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3850.8	Semi standard non polar	33892256
Glycyrrhetol,2TMS,isomer #3	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3853.8	Semi standard non polar	33892256
Glycyrrhetol,3TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3823.0	Semi standard non polar	33892256
Glycyrrhetol,3TMS,isomer #1	CC1(CO[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3709.4	Standard non polar	33892256
Glycyrrhetol,1TBDMS,isomer #1	CC1(CO)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4120.1	Semi standard non polar	33892256
Glycyrrhetol,1TBDMS,isomer #2	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4120.8	Semi standard non polar	33892256
Glycyrrhetol,1TBDMS,isomer #3	CC1(CO)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4066.8	Semi standard non polar	33892256
Glycyrrhetol,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4346.3	Semi standard non polar	33892256
Glycyrrhetol,2TBDMS,isomer #2	CC1(CO)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4267.5	Semi standard non polar	33892256
Glycyrrhetol,2TBDMS,isomer #3	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4277.0	Semi standard non polar	33892256
Glycyrrhetol,3TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4444.8	Semi standard non polar	33892256
Glycyrrhetol,3TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4461.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhetol GC-MS (Non-derivatized) - 70eV, Positive	splash10-005c-0328900000-6879812d73cc4c6138bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhetol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-0031490000-9fdd8730a508f9edb1e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhetol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhetol 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 - Glycyrrhetol 10V, Positive-QTOF	splash10-052r-0000900000-54f5cd6263b71c3e8184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 20V, Positive-QTOF	splash10-0079-0214900000-bb8090e4869bc2ffa373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 40V, Positive-QTOF	splash10-0gb9-2709300000-bdc68c4cbe7f4bb83911	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 10V, Negative-QTOF	splash10-0a4i-0000900000-fcb98625cce9836e354c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 20V, Negative-QTOF	splash10-0a4r-0000900000-1fa8fd4011118f59aa95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 40V, Negative-QTOF	splash10-0a4r-0001900000-d365268b88a8da0221a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 20V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 40V, Negative-QTOF	splash10-0a4r-0000900000-ec65edecd609ccb064c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 10V, Positive-QTOF	splash10-0a4r-0000900000-6465be752bce156bd46e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 20V, Positive-QTOF	splash10-052r-0004900000-76d699c21f9ae30ff00e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhetol 40V, Positive-QTOF	splash10-001c-9763200000-c403db8012246ea3f5ac	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019319

KNApSAcK ID

Not Available

Chemspider ID

4476515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879391

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 Glycyrrhetol (HMDB0039690)

MOL for HMDB0039690 (Glycyrrhetol)

3D MOL for HMDB0039690 (Glycyrrhetol)

3D SDF for HMDB0039690 (Glycyrrhetol)

3D-SDF for HMDB0039690 (Glycyrrhetol)

PDB for HMDB0039690 (Glycyrrhetol)

3D PDB for HMDB0039690 (Glycyrrhetol)

SMILES for HMDB0039690 (Glycyrrhetol)

INCHI for HMDB0039690 (Glycyrrhetol)

Structure for HMDB0039690 (Glycyrrhetol)

3D Structure for HMDB0039690 (Glycyrrhetol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra