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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:33 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038737

Secondary Accession Numbers

HMDB38737

Metabolite Identification

Common Name

Melilotigenin

Description

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

Structure

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


  Mrv0541 02241218102D          

 35 39  0  0  0  0            999 V2000
    0.7143   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1429    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1429    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    3.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0038737
     RDKit          3D
Melilotigenin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.1067    1.2138    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    0.5069    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.9230    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.7981    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -1.2868    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4975    0.3045   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -0.5728   -2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.1072   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    2.5194   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.6454   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6937   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5664    1.3265    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv0541 02241218102D          

 35 39  0  0  0  0            999 V2000
    0.7143   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038737

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
MVTZJCYINFKILV-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.317284854513844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.646778915333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485961222514412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.438286549920635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.0924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038737
     RDKit          3D
Melilotigenin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.1067    1.2138    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    0.5069    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.9230    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.7981    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -1.2868    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    0.6659   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    0.3045   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -0.5728   -2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.1072   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    2.5194   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.6454   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6937   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7951   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.0956    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.2939    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    0.5588    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.1716    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.0115    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.7931    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.5735    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.9871    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.7708   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.5135   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.7211    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.6604    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    1.7926   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.2342    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    1.6522    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4743    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.6407   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.2551   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9427   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.2674   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.1589    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.0411    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    1.1088    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0117    0.8497    2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    2.2905    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -2.2204    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    1.6700   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128   -0.0637   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    2.9307   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    3.1345   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.4499   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.4017   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.4783   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.4580   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.8897   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.9029    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.2895    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -2.9488   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.3793    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.6255    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -0.7953    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -2.0894    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -1.0452    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.2078    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.4866    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -2.4002    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.8844    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -2.6085   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -1.9594   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -0.3427   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -1.1735   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    2.7020   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    2.0487   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.4584   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    0.4282    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    2.1194    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.6911    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.3265    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.7445   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.1546   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.2355   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    1.1314   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.5359   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3671   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -3.0453   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.2082    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    0.3591    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    2.0068    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  9  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.333  -3.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -2.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001  -3.809   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.333  -4.579   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.665  -3.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.000  -4.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.009  -5.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.665  -0.729   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.665  -2.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.000  -1.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -2.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.332  -3.809   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.667  -4.581   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.333  -1.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333   0.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.001   0.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   0.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   0.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   2.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.000   3.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.988   4.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.988  -5.760   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.505  -5.493   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.333  -1.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.668  -2.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.003  -1.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.000   0.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.332  -0.726   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.332   2.353   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.813   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.667   0.043   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.497   4.009   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.009   4.302   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.510   5.760   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.103  -2.834   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12   22                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    5    8   10   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14    2    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29   33                                             
CONECT   21   20                                                            
CONECT   22    6   23                                                       
CONECT   23   22                                                            
CONECT   24    2   17   25   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   18   26   28   30                                             
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   27   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   20   32   34                                                  
CONECT   34   33                                                            
CONECT   35   24                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0038737
HETATM    1  C1  UNL     1      -6.107   1.214   1.870  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.063   0.507   0.977  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.198  -0.923   1.345  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.510  -1.798   0.512  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.969  -1.287   2.654  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.592   0.666  -0.415  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.498   0.304  -1.357  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.602  -0.573  -2.175  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.267   1.107  -1.213  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.665   2.519  -1.700  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.248   0.645  -2.184  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.655  -0.694  -1.832  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.070  -0.795  -0.467  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.579  -2.096   0.171  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.517   0.294   0.396  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.828   0.559   1.480  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.374  -0.172   1.890  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.048  -1.011   0.856  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.526  -0.793   0.952  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.829  -0.574   2.427  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.359  -1.987   0.570  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.355  -1.771  -0.519  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.148  -0.514  -0.447  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.288  -0.721   0.363  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.417   0.660   0.101  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.600   1.793  -0.933  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.110   1.234   1.343  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.419   1.652   0.990  1.00  0.00           O  
HETATM   29  C24 UNL     1       2.951   0.474   0.254  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.347   0.641  -1.110  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.932   0.255  -1.241  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.458  -0.943  -0.516  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.658  -2.267  -1.222  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.725   1.159   0.162  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.729   1.041   1.266  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.110   1.109   1.453  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.012   0.850   2.914  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.837   2.291   1.877  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.109  -2.220   3.020  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.008   1.670  -0.619  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.413  -0.064  -0.573  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.483   2.931  -1.114  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.744   3.135  -1.510  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.826   2.450  -2.777  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.476   1.402  -2.431  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.787   0.478  -3.165  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.468  -1.458  -1.977  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.954  -0.890  -2.673  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.683  -1.903   0.318  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.131  -2.290   1.145  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.528  -2.949  -0.502  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.151   1.379   2.150  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.079   0.625   2.285  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.028  -0.795   2.777  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.893  -2.089   1.190  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.006  -1.045   2.997  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.713  -1.208   2.762  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.011   0.487   2.682  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.964  -2.400   1.439  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.758  -2.884   0.282  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.117  -2.609  -0.443  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.939  -1.959  -1.554  1.00  0.00           H  
HETATM   63  H28 UNL     1       5.579  -0.343  -1.477  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.006  -1.173  -0.116  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.073   2.702  -0.633  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.699   2.049  -0.852  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.462   1.458  -1.956  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.310   0.428   2.092  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.611   2.119   1.733  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.996   1.691   1.785  1.00  0.00           H  
HETATM   71  H36 UNL     1       2.566   1.327   0.881  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.426   1.744  -1.348  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.913   0.155  -1.928  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.700   0.235  -2.341  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.319   1.131  -0.868  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.146  -2.536  -1.935  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.597  -2.367  -1.751  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.502  -3.045  -0.412  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.290   2.208   0.258  1.00  0.00           H  
HETATM   80  H45 UNL     1      -3.261   0.359   2.043  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.843   2.007   1.847  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    6   35
CONECT    3    4    4    5
CONECT    5   39
CONECT    6    7   40   41
CONECT    7    8    8    9
CONECT    9   10   11   34
CONECT   10   42   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   15   32
CONECT   14   49   50   51
CONECT   15   16   16   34
CONECT   16   17   52
CONECT   17   18   53   54
CONECT   18   19   32   55
CONECT   19   20   21   29
CONECT   20   56   57   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   25   63
CONECT   24   64
CONECT   25   26   27   29
CONECT   26   65   66   67
CONECT   27   28   68   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32   74   75
CONECT   32   33
CONECT   33   76   77   78
CONECT   34   35   79
CONECT   35   80   81
END

HMDB0038737
     RDKit          3D
Melilotigenin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.1067    1.2138    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    0.5069    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.9230    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.7981    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -1.2868    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    0.6659   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    0.3045   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -0.5728   -2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.1072   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    2.5194   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.6454   -2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.6937   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7951   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.0956    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.2939    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    0.5588    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.1716    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.0115    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.7931    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.5735    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.9871    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.7708   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.5135   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.7211    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.6604    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    1.7926   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.2342    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    1.6522    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4743    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.6407   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.2551   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9427   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.2674   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.1589    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.0411    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    1.1088    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0117    0.8497    2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    2.2905    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -2.2204    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    1.6700   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128   -0.0637   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    2.9307   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    3.1345   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.4499   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.4017   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.4783   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.4580   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.8897   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.9029    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.2895    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -2.9488   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.3793    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.6255    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -0.7953    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -2.0894    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -1.0452    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.2078    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.4866    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -2.4002    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.8844    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -2.6085   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -1.9594   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -0.3427   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -1.1735   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    2.7020   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    2.0487   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.4584   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    0.4282    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    2.1194    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.6911    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.3265    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.7445   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.1546   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.2355   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    1.1314   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.5359   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3671   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -3.0453   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.2082    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    0.3591    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    2.0068    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  2  1  0
 34  9  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Yunganogenin K	HMDB
10-Hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

114702-59-9

SMILES

CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)

InChI Key

MVTZJCYINFKILV-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
Steroid
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038737)
Cell membrane (HMDB: HMDB0038737)

Cellular substructure

Extracellular (HMDB: HMDB0038737)
Membrane (HMDB: HMDB0038737)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038737)

Source

Endogenous

Endogenous (HMDB: HMDB0038737)

Plant

Plant (HMDB: HMDB0038737)

Animal

Animal (HMDB: HMDB0038737)

Exogenous

Food

Food (HMDB: HMDB0038737)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038737)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038737)

Cellular process

Cell signaling (HMDB: HMDB0038737)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038737)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038737)

Nutrient

Nutrient (HMDB: HMDB0038737)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038737)

Emulsifier (HMDB: HMDB0038737)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	318 - 319 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.16 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	0.0036 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.65	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.09 m³·mol⁻¹	ChemAxon
Polarizability	56.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.878	31661259
DarkChem	[M-H]-	204.207	31661259
DeepCCS	[M-2H]-	243.02	30932474
DeepCCS	[M+Na]+	218.451	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.9	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	213.5	32859911
AllCCS	[M+Na-2H]-	215.7	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melilotigenin	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O	2952.2	Standard polar	33892256
Melilotigenin	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O	3729.0	Standard non polar	33892256
Melilotigenin	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O	4229.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melilotigenin,1TMS,isomer #1	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4151.4	Semi standard non polar	33892256
Melilotigenin,1TMS,isomer #2	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4168.8	Semi standard non polar	33892256
Melilotigenin,1TMS,isomer #3	CC1(C(=O)O[Si](C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4078.8	Semi standard non polar	33892256
Melilotigenin,1TMS,isomer #4	CC1(C(=O)O)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4075.4	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4007.4	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #2	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4151.7	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #3	CC1(C(=O)O)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3991.5	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4029.5	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #5	CC1(C(=O)O)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4002.9	Semi standard non polar	33892256
Melilotigenin,2TMS,isomer #6	CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	3956.0	Semi standard non polar	33892256
Melilotigenin,3TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3977.1	Semi standard non polar	33892256
Melilotigenin,3TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3881.2	Semi standard non polar	33892256
Melilotigenin,3TMS,isomer #3	CC1(C(=O)O)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3953.5	Semi standard non polar	33892256
Melilotigenin,3TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3897.8	Semi standard non polar	33892256
Melilotigenin,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3848.2	Semi standard non polar	33892256
Melilotigenin,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3822.1	Standard non polar	33892256
Melilotigenin,1TBDMS,isomer #1	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4385.3	Semi standard non polar	33892256
Melilotigenin,1TBDMS,isomer #2	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4381.2	Semi standard non polar	33892256
Melilotigenin,1TBDMS,isomer #3	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4318.0	Semi standard non polar	33892256
Melilotigenin,1TBDMS,isomer #4	CC1(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4299.6	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4460.6	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #2	CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4567.5	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #3	CC1(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4415.8	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4473.8	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #5	CC1(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4423.5	Semi standard non polar	33892256
Melilotigenin,2TBDMS,isomer #6	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4406.2	Semi standard non polar	33892256
Melilotigenin,3TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4600.3	Semi standard non polar	33892256
Melilotigenin,3TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4490.0	Semi standard non polar	33892256
Melilotigenin,3TBDMS,isomer #3	CC1(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4544.0	Semi standard non polar	33892256
Melilotigenin,3TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4509.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melilotigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0006900000-df469944f98f0fdc2a07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melilotigenin GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2001519000-8da4d0e8b2f0f529c2a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melilotigenin 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 - Melilotigenin 10V, Positive-QTOF	splash10-0gb9-0000900000-ab02b0a7ac5a21895ab5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 20V, Positive-QTOF	splash10-0v4i-0000900000-2d7c57d615fa805b9f5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 40V, Positive-QTOF	splash10-0fk9-2229800000-4225c5052a3cee5b9c61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 10V, Negative-QTOF	splash10-000i-0000900000-9fc6bcc62a825596db33	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 20V, Negative-QTOF	splash10-05tu-0000900000-caf2d21b12fac9002b28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 40V, Negative-QTOF	splash10-0bti-1000900000-1541e15997ba494a1b9b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 10V, Negative-QTOF	splash10-000i-0000900000-6a75a140e72d68a6c193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 20V, Negative-QTOF	splash10-000i-0000900000-eef88c7bcd27c26d63c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 40V, Negative-QTOF	splash10-000i-0000900000-20646b8e6d26148b2ef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 10V, Positive-QTOF	splash10-000i-0000900000-cbbfa98f5e6c60ddcd44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 20V, Positive-QTOF	splash10-0gk9-0102900000-e25aae472cb18204c4e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melilotigenin 40V, Positive-QTOF	splash10-0f89-5529300000-c976e0dced5be16403cc	2021-09-22	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

FDB018148

KNApSAcK ID

C00042724

Chemspider ID

26504291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14059499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870811

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 Melilotigenin (HMDB0038737)

MOL for HMDB0038737 (Melilotigenin)

3D MOL for HMDB0038737 (Melilotigenin)

3D SDF for HMDB0038737 (Melilotigenin)

3D-SDF for HMDB0038737 (Melilotigenin)

PDB for HMDB0038737 (Melilotigenin)

3D PDB for HMDB0038737 (Melilotigenin)

SMILES for HMDB0038737 (Melilotigenin)

INCHI for HMDB0038737 (Melilotigenin)

Structure for HMDB0038737 (Melilotigenin)

3D Structure for HMDB0038737 (Melilotigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra