Hmdb loader

Showing metabocard for Glycyrrhizin (HMDB0029843)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:33:00 UTC
Update Date2022-09-22 18:34:24 UTC
HMDB IDHMDB0029843
Secondary Accession Numbers
  • HMDB29843
Metabolite Identification
Common NameGlycyrrhizin
DescriptionGlycyrrhizin belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Glycyrrhizin.
Structure
Data?1582753474
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029843 (Glycyrrhizin)


  Mrv0541 02241216192D          

 58 64  0  0  0  0            999 V2000
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    1.4844   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0029843 (Glycyrrhizin)

HMDB0252889
     RDKit          3D
Glycyrrhizic acid
120126  0  0  0  0  0  0  0  0999 V2000
   -9.3286    1.5391    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    1.4817    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821    2.9071    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    3.4250    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    3.6300   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581    0.9884    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -0.0819    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -1.1752    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2366    0.7135   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6279   -0.6032    2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6988   -1.2901    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806   -1.5968    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -2.8287    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816   -3.0905    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -1.9159    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -3.5033   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6756    1.2646    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.1058    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3113    1.3871    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0766   -0.2599   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    3.6665   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064    3.1615   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58120  1  0
M  END
Download

3D SDF for HMDB0029843 (Glycyrrhizin)


  Mrv0541 02241216192D          

 58 64  0  0  0  0            999 V2000
    2.7260   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8580    0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5300   -2.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7143    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7558    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.2599    0.0000 O   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
  2  8  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 14  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 47  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 46  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 57  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029843

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)

> <INCHI_KEY>
LPLVUJXQOOQHMX-UHFFFAOYSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.9321

> <EXACT_MASS>
822.403785936

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
86.97475843566157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.1302058209999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5738490011649704

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.961005004154196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
198.82990000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium glycyrrhizate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029843 (Glycyrrhizin)

HMDB0252889
     RDKit          3D
Glycyrrhizic acid
120126  0  0  0  0  0  0  0  0999 V2000
   -9.3286    1.5391    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    1.4817    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821    2.9071    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    3.4250    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    3.6300   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581    0.9884    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -0.0819    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -1.1752    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -1.7153    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058   -2.1805    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -2.6608    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -1.6690   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613   -2.0689   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.3810   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    0.7135   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    0.7189   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.7749   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.6017    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.7506    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -1.5511    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.5828    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.4104    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.3396    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.5279    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -0.0610    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.7807    0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -1.1368    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.5194    1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -3.3141    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -2.8701    3.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -0.1662    2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.2283    3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    1.2667    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.7739    2.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.3825    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    1.9288   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    2.6652   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    2.1763   -2.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    1.8433   -2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    1.0797   -3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    0.7771   -3.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123    0.6777   -4.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567    3.0122   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863    2.4966   -1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    3.7532   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866    4.8801   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    4.0443   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    4.7714   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -1.6267   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.9604   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -2.8018    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.4098   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -2.5391   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -2.7606   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.4937   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -0.7280   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -0.4678   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    0.7462   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8169    1.0984    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7065    2.5764    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5651    0.9261   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3053    4.4573   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    1.8289    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4941    0.6042    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097    0.3311    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279   -0.6032    2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6988   -1.2901    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806   -1.5968    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -2.8287    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816   -3.0905    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -1.9159    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -3.5033   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -3.2018    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   -2.6415   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -1.2233   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -2.7871   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.5922   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.9461    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.0236    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.5242    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -2.5353    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.9912   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.2646    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.1058    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    1.4757    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.2466   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.2036   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -1.1887    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -2.5516    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.4913    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180   -0.1155    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.8421    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    1.3871    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.8900    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.8526   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.1530   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -0.2599   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    3.6665   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064    3.1615   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    3.0368    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    4.9419   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    4.5672   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    4.1844    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -2.6186   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.0609   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.6082   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -3.4965    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -2.6553    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -3.4097    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.5768   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -3.5411   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -2.4063   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -3.4690   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -3.2948   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -0.2988   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    0.1610   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.4194   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799   -1.2348   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    1.4479   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9715    0.5355   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029843 (Glycyrrhizin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.089  -3.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.000  -2.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.867  -3.618   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668  -4.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333  -3.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.333  -2.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.771  -1.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   0.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000   0.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.667   0.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.667   2.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -1.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333  -2.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.333  -3.618   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.668  -4.393   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.000  -3.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.000  -2.083   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.668  -1.313   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668   0.227   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.000   0.997   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.000   2.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668   3.307   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.668   4.847   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  -4.393   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.670  -3.618   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -4.393   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002  -5.933   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002  -1.313   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.670  -2.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -1.313   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   0.227   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.333   0.997   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336   0.997   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   2.537   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   3.307   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.992   4.485   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.989  -5.574   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.001  -4.393   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.989  -5.574   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335   4.847   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335   3.307   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.670   2.537   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.001   3.307   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.333   2.537   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.333   0.997   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.001   0.227   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  -3.618   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -2.853   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -1.313   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.667  -2.083   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -1.313   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002   0.227   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336  -0.543   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.540   5.933   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.011   4.485   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.497   4.218   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7   40                                                  
CONECT    6    7                                                            
CONECT    7    5    6    8   14                                             
CONECT    8    2    7    9                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   37                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   49                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   27   30   32                                                  
CONECT   32   19   31   33                                                  
CONECT   33   32                                                            
CONECT   34    9                                                            
CONECT   35   36   54                                                       
CONECT   36   35   37                                                       
CONECT   37   13   36   38   57                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    5   16   39   41                                             
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   23   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   24   45   47                                                  
CONECT   47   21   46   48                                                  
CONECT   48   47                                                            
CONECT   49   28                                                            
CONECT   50   51                                                            
CONECT   51    2   11   50   52                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   12   35   53   55                                             
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   37   56   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END
Download

3D PDB for HMDB0029843 (Glycyrrhizin)

COMPND    HMDB0252889
HETATM    1  C1  UNL     1      -9.329   1.539   0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.810   1.482   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.382   2.907   0.337  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.729   3.425   1.241  1.00  0.00           O  
HETATM    5  O2  UNL     1      -7.761   3.630  -0.808  1.00  0.00           O  
HETATM    6  C4  UNL     1      -7.558   0.988   1.789  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.549  -0.082   1.910  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.638  -1.175   0.860  1.00  0.00           C  
HETATM    9  C7  UNL     1      -8.042  -1.715   0.895  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.606  -2.180   1.218  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.690  -2.661   0.154  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.229  -1.669  -0.842  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.861  -2.069  -2.205  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.899  -0.381  -0.524  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.237   0.713  -0.260  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.770   0.719  -0.254  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.198   1.775  -0.520  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.195  -0.602   0.083  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.802  -0.751   0.448  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.754  -1.551   1.764  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.117   0.583   0.708  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.264   0.410   1.266  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.138  -0.340   0.345  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.416  -0.528   0.841  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.489  -0.061   0.139  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.626  -0.781   0.188  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.817  -1.137   1.532  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.362  -2.519   1.825  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.018  -3.314   0.974  1.00  0.00           O  
HETATM   30  O7  UNL     1       5.351  -2.870   3.195  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.304  -0.166   2.524  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.216  -0.228   3.627  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.322   1.267   2.047  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.580   1.774   2.359  1.00  0.00           O  
HETATM   35  C26 UNL     1       4.936   1.382   0.642  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.783   1.929  -0.219  1.00  0.00           O  
HETATM   37  C27 UNL     1       5.555   2.665  -1.275  1.00  0.00           C  
HETATM   38  O11 UNL     1       6.197   2.176  -2.456  1.00  0.00           O  
HETATM   39  C28 UNL     1       7.504   1.843  -2.151  1.00  0.00           C  
HETATM   40  C29 UNL     1       8.111   1.080  -3.243  1.00  0.00           C  
HETATM   41  O12 UNL     1       9.348   0.777  -3.058  1.00  0.00           O  
HETATM   42  O13 UNL     1       7.512   0.678  -4.391  1.00  0.00           O  
HETATM   43  C30 UNL     1       8.357   3.012  -1.773  1.00  0.00           C  
HETATM   44  O14 UNL     1       9.586   2.497  -1.362  1.00  0.00           O  
HETATM   45  C31 UNL     1       7.652   3.753  -0.638  1.00  0.00           C  
HETATM   46  O15 UNL     1       8.387   4.880  -0.371  1.00  0.00           O  
HETATM   47  C32 UNL     1       6.240   4.044  -1.088  1.00  0.00           C  
HETATM   48  O16 UNL     1       5.599   4.771  -0.110  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.504  -1.627  -0.096  1.00  0.00           C  
HETATM   50  C34 UNL     1       2.264  -1.960  -1.415  1.00  0.00           C  
HETATM   51  C35 UNL     1       1.722  -2.802   0.775  1.00  0.00           C  
HETATM   52  C36 UNL     1       0.108  -1.410  -0.576  1.00  0.00           C  
HETATM   53  C37 UNL     1      -0.504  -2.539  -1.322  1.00  0.00           C  
HETATM   54  C38 UNL     1      -1.975  -2.761  -1.106  1.00  0.00           C  
HETATM   55  C39 UNL     1      -2.744  -1.494  -1.020  1.00  0.00           C  
HETATM   56  C40 UNL     1      -2.504  -0.728  -2.332  1.00  0.00           C  
HETATM   57  C41 UNL     1      -6.392  -0.468  -0.472  1.00  0.00           C  
HETATM   58  C42 UNL     1      -7.156   0.746  -0.696  1.00  0.00           C  
HETATM   59  H1  UNL     1      -9.817   1.098   1.147  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.706   2.576   0.145  1.00  0.00           H  
HETATM   61  H3  UNL     1      -9.565   0.926  -0.669  1.00  0.00           H  
HETATM   62  H4  UNL     1      -7.305   4.457  -1.112  1.00  0.00           H  
HETATM   63  H5  UNL     1      -7.251   1.829   2.453  1.00  0.00           H  
HETATM   64  H6  UNL     1      -8.494   0.604   2.287  1.00  0.00           H  
HETATM   65  H7  UNL     1      -5.510   0.331   1.857  1.00  0.00           H  
HETATM   66  H8  UNL     1      -6.628  -0.603   2.885  1.00  0.00           H  
HETATM   67  H9  UNL     1      -8.699  -1.290   0.125  1.00  0.00           H  
HETATM   68  H10 UNL     1      -8.481  -1.597   1.927  1.00  0.00           H  
HETATM   69  H11 UNL     1      -7.938  -2.829   0.763  1.00  0.00           H  
HETATM   70  H12 UNL     1      -6.182  -3.090   1.584  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.050  -1.916   2.176  1.00  0.00           H  
HETATM   72  H14 UNL     1      -5.217  -3.503  -0.356  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.857  -3.202   0.670  1.00  0.00           H  
HETATM   74  H16 UNL     1      -4.124  -2.641  -2.807  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.311  -1.223  -2.721  1.00  0.00           H  
HETATM   76  H18 UNL     1      -5.679  -2.787  -1.998  1.00  0.00           H  
HETATM   77  H19 UNL     1      -4.851   1.592  -0.073  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.818  -0.946   0.978  1.00  0.00           H  
HETATM   79  H21 UNL     1      -1.471  -1.024   2.490  1.00  0.00           H  
HETATM   80  H22 UNL     1       0.196  -1.524   2.267  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.230  -2.535   1.672  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.093   0.991  -0.321  1.00  0.00           H  
HETATM   83  H25 UNL     1      -0.676   1.265   1.334  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.279   0.106   2.334  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.684   1.476   1.302  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.285   0.247  -0.578  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.170   0.204  -0.868  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.949  -1.189   1.625  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.566  -2.552   3.767  1.00  0.00           H  
HETATM   90  H32 UNL     1       4.349  -0.491   2.941  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.118  -0.115   3.194  1.00  0.00           H  
HETATM   92  H34 UNL     1       4.604   1.842   2.697  1.00  0.00           H  
HETATM   93  H35 UNL     1       7.311   1.387   1.864  1.00  0.00           H  
HETATM   94  H36 UNL     1       3.922   1.890   0.540  1.00  0.00           H  
HETATM   95  H37 UNL     1       4.499   2.853  -1.575  1.00  0.00           H  
HETATM   96  H38 UNL     1       7.454   1.153  -1.239  1.00  0.00           H  
HETATM   97  H39 UNL     1       7.077  -0.260  -4.388  1.00  0.00           H  
HETATM   98  H40 UNL     1       8.481   3.666  -2.626  1.00  0.00           H  
HETATM   99  H41 UNL     1      10.306   3.161  -1.374  1.00  0.00           H  
HETATM  100  H42 UNL     1       7.660   3.037   0.221  1.00  0.00           H  
HETATM  101  H43 UNL     1       9.224   4.942  -0.917  1.00  0.00           H  
HETATM  102  H44 UNL     1       6.305   4.567  -2.046  1.00  0.00           H  
HETATM  103  H45 UNL     1       5.053   4.184   0.505  1.00  0.00           H  
HETATM  104  H46 UNL     1       1.604  -2.619  -2.037  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.540  -1.061  -1.960  1.00  0.00           H  
HETATM  106  H48 UNL     1       3.118  -2.608  -1.131  1.00  0.00           H  
HETATM  107  H49 UNL     1       2.436  -3.497   0.255  1.00  0.00           H  
HETATM  108  H50 UNL     1       2.163  -2.655   1.757  1.00  0.00           H  
HETATM  109  H51 UNL     1       0.787  -3.410   0.796  1.00  0.00           H  
HETATM  110  H52 UNL     1       0.248  -0.577  -1.343  1.00  0.00           H  
HETATM  111  H53 UNL     1      -0.008  -3.541  -1.128  1.00  0.00           H  
HETATM  112  H54 UNL     1      -0.346  -2.406  -2.440  1.00  0.00           H  
HETATM  113  H55 UNL     1      -2.110  -3.469  -0.297  1.00  0.00           H  
HETATM  114  H56 UNL     1      -2.360  -3.295  -2.038  1.00  0.00           H  
HETATM  115  H57 UNL     1      -3.458  -0.299  -2.713  1.00  0.00           H  
HETATM  116  H58 UNL     1      -1.865   0.161  -2.195  1.00  0.00           H  
HETATM  117  H59 UNL     1      -2.160  -1.419  -3.127  1.00  0.00           H  
HETATM  118  H60 UNL     1      -6.680  -1.235  -1.225  1.00  0.00           H  
HETATM  119  H61 UNL     1      -6.500   1.448  -1.312  1.00  0.00           H  
HETATM  120  H62 UNL     1      -7.972   0.535  -1.457  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    6   58
CONECT    3    4    4    5
CONECT    5   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   10   57
CONECT    9   67   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   14   55
CONECT   13   74   75   76
CONECT   14   15   15   57
CONECT   15   16   77
CONECT   16   17   17   18
CONECT   18   19   55   78
CONECT   19   20   21   52
CONECT   20   79   80   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   49   86
CONECT   24   25
CONECT   25   26   35   87
CONECT   26   27
CONECT   27   28   31   88
CONECT   28   29   29   30
CONECT   30   89
CONECT   31   32   33   90
CONECT   32   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36   94
CONECT   36   37
CONECT   37   38   47   95
CONECT   38   39
CONECT   39   40   43   96
CONECT   40   41   41   42
CONECT   42   97
CONECT   43   44   45   98
CONECT   44   99
CONECT   45   46   47  100
CONECT   46  101
CONECT   47   48  102
CONECT   48  103
CONECT   49   50   51   52
CONECT   50  104  105  106
CONECT   51  107  108  109
CONECT   52   53  110
CONECT   53   54  111  112
CONECT   54   55  113  114
CONECT   55   56
CONECT   56  115  116  117
CONECT   57   58  118
CONECT   58  119  120
END
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SMILES for HMDB0029843 (Glycyrrhizin)

CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
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INCHI for HMDB0029843 (Glycyrrhizin)

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-GlycyrrhizinHMDB
DermacrinHMDB
GlycyramHMDB
GlycyronHMDB
Glycyrrhetic acid 3-O-[b-D-glucuronopyranosyl-(1->2)-a-D-glucuronopyranoside]HMDB
GlycyrrhitinHMDB
Glycyrrhizin, janHMDB
GlycyrrhizinateHMDB
Glycyrrhizinic acidHMDB, MeSH
GlycyrrizinHMDB
Glycyrrhizate, zincMeSH, HMDB
Acid, glycyrrhizinicMeSH, HMDB
Dipotassium glycyrrhizinateMeSH, HMDB
Glycyrrhizinate, diammoniumMeSH, HMDB
Glycyrrhizinate, dipotassiumMeSH, HMDB
Zinc glycyrrhizateMeSH, HMDB
Acid, glycyrrhizicMeSH, HMDB
Glycyrrhizic acidMeSH, HMDB
Diammonium glycyrrhizinateMeSH, HMDB
6-({6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateGenerator
GlycyrrhizinMeSH
Chemical FormulaC42H62O16
Average Molecular Weight822.9321
Monoisotopic Molecular Weight822.403785936
IUPAC Name5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Nameammonium glycyrrhizate
CAS Registry Number1405-86-3
SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
InChI KeyLPLVUJXQOOQHMX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Cyclohexenone
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 °CNot Available
Boiling Point970.00 to 972.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.053 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.80Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP2.78ALOGPS
logP3.13ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area267.04 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity198.83 m³·mol⁻¹ChemAxon
Polarizability86.97 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-298.76430932474
DeepCCS[M+Na]+272.57430932474
AllCCS[M+H]+276.032859911
AllCCS[M+H-H2O]+276.032859911
AllCCS[M+NH4]+276.032859911
AllCCS[M+Na]+276.032859911
AllCCS[M-H]-244.132859911
AllCCS[M+Na-2H]-249.532859911
AllCCS[M+HCOO]-255.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlycyrrhizinCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O4554.1Standard polar33892256
GlycyrrhizinCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O5112.9Standard non polar33892256
GlycyrrhizinCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O6398.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycyrrhizin,1TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16336.7Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15555.8Standard non polar33892256
Glycyrrhizin,1TMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16426.0Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15581.4Standard non polar33892256
Glycyrrhizin,1TMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16428.2Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15563.9Standard non polar33892256
Glycyrrhizin,1TMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C16407.2Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15568.5Standard non polar33892256
Glycyrrhizin,1TMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C16417.9Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15568.2Standard non polar33892256
Glycyrrhizin,1TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C16401.9Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15560.8Standard non polar33892256
Glycyrrhizin,1TMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16364.8Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15600.8Standard non polar33892256
Glycyrrhizin,1TMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16369.1Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15600.2Standard non polar33892256
Glycyrrhizin,1TMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C16167.4Semi standard non polar33892256
Glycyrrhizin,1TMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15523.4Standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , negative-QTOFsplash10-0udi-0009001000-76ff4bd04d18861bcec12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , negative-QTOFsplash10-0udi-0009000000-ad9d816c97b0b6260b222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-0002-0000509430-04def68d9fdc818580402017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-00kr-0000902000-ed61a3fba8a67934b5b42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-00kr-0000902000-0bd1a08a534d106c473d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-014i-0000109000-9621e9e32834e62d1b982017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-000i-0000039000-8ffe627b0abc1703ebf92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-0w9a-0001906310-070e8a42beae3e32b9ee2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-00kr-0000902000-b15e55841197b74676f32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-014i-0000109000-d1f369e2c1009923d6022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin Linear Ion Trap , positive-QTOFsplash10-000i-0000039000-ff48b9c18064290532df2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-0ikc-2902000000-399923f2f0b32e08f2122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-0udi-0000900000-8aab5d58fbdb2b9cd0b12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-0ikc-2902000000-233d95340032c864fb3b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 10V, Positive-QTOFsplash10-0udi-0000902020-217813344bd06b8780802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-00di-0001000090-061037d23e7a7de1013f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-00di-0000000090-a45ac1fef7312591606f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 6V, Positive-QTOFsplash10-0ur0-0000902080-cace6a504d72d3e68c212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glycyrrhizin 20V, Positive-QTOFsplash10-0udi-0000901000-73210eda76448fb2f3332021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 10V, Positive-QTOFsplash10-0pk9-0100906250-8be353527a95cffaba8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 20V, Positive-QTOFsplash10-0fmi-0100904000-f24b016e7c30fe1397182015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 40V, Positive-QTOFsplash10-00fr-0302901000-8eb7f40c63ac563121732015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 10V, Negative-QTOFsplash10-0g29-1500827970-ab2b4b8ca046fbd429d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 20V, Negative-QTOFsplash10-016s-1700914310-0fc211d45115fc0c16e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyrrhizin 40V, Negative-QTOFsplash10-00kb-3700911000-213b48473924464dafcc2015-04-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001060
KNApSAcK IDC00003522
Chemspider ID3375
KEGG Compound IDC02284
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlycyrrhizin
METLIN IDNot Available
PubChem Compound3495
PDB IDNot Available
ChEBI ID15939
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.