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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:23:39 UTC

Update Date

2021-09-23 19:23:39 UTC

HMDB ID

HMDB0302647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Legumelin

Description

Legumelin, also known as (-)-cis-deguelin, is a member of the class of compounds known as rotenones. Rotenones are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Thus, legumelin is considered to be a flavonoid lipid molecule. Legumelin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Legumelin can be found in soy bean, which makes legumelin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513402D          

 31 35  0  0  1  0            999 V2000
   -2.8859    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 19 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END

HMDB0302647
     RDKit          3D
Legumelin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.7842    0.4275    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    0.2274    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.1560    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2754    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2101    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.0149   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.1055   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813   -0.0401   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.1640   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -0.3639   -2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.0530   -0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5298   -1.2824   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2958    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.2853   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -2.4207    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -2.3164    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1122    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0151   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.0720   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.1099   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.1112    0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5637    0.9544    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.3270    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.3157   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.3660   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.1740   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0158   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.4559    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -1.0295    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754    0.5960    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.3236    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719   -0.4513    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.4313    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.2611   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.3584   -3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -0.1039   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -1.3747   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.0819   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -3.3546    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -3.2065    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0305   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.4760    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    1.9987    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    2.1830   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    2.3128   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.3919   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.9290   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -0.7870   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    0.1506    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    1.5508    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -0.0755    1.0351 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 19 14  1  0
 29 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 15 39  1  0
 16 40  1  0
 21 41  1  1
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END


  Mrv1533007131513402D          

 31 35  0  0  1  0            999 V2000
   -2.8859    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 19 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302647

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

> <INCHI_KEY>
ORDAZKGHSNRHTD-UXHICEINSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.117607453305816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.3042058106666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.724479793029548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204904948066979

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
107.21799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deguelin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302647
     RDKit          3D
Legumelin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.7842    0.4275    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    0.2274    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.1560    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2754    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2101    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.0149   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.1055   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813   -0.0401   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.1640   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -0.3639   -2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.0530   -0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5298   -1.2824   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2958    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.2853   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -2.4207    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -2.3164    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1122    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0151   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.0720   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.1099   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.1112    0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5637    0.9544    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.3270    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.3157   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.3660   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.1740   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0158   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.4559    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -1.0295    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754    0.5960    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.3236    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719   -0.4513    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.4313    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.2611   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.3584   -3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -0.1039   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -1.3747   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.0819   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -3.3546    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -3.2065    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0305   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.4760    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    1.9987    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    2.1830   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    2.3128   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.3919   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.9290   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -0.7870   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    0.1506    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    1.5508    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -0.0755    1.0351 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 19 14  1  0
 29 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 15 39  1  0
 16 40  1  0
 21 41  1  1
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.387   4.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.387   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.653   0.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.423   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.413   0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.897   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.803   1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.343   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.493   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.033   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.897   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.803   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.343   1.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.113   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.723   4.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.493   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.723   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.413   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.207   3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.493   0.413   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.113   0.413   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.653   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.033   5.747   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.183   4.414   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.437   1.746   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.953   3.080   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.263   4.414   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7    8   12                                                       
CONECT    8    7   23                                                       
CONECT    9   14   17                                                       
CONECT   10   16   18                                                       
CONECT   11   19   27                                                       
CONECT   12    7   15   22                                                  
CONECT   13    5   21   22                                                  
CONECT   14    9   16   20                                                  
CONECT   15    6   12   29                                                  
CONECT   16   10   14   27                                                  
CONECT   17    9   18   25                                                  
CONECT   18   10   17   26                                                  
CONECT   19   11   20   28   30                                             
CONECT   20   14   19   21   31                                             
CONECT   21   13   20   24                                                  
CONECT   22   12   13   28                                                  
CONECT   23    1    2    8   29                                             
CONECT   24   21                                                            
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
CONECT   27   11   16                                                       
CONECT   28   19   22                                                       
CONECT   29   15   23                                                       
CONECT   30   19                                                            
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0302647
HETATM    1  C1  UNL     1      -6.784   0.428   2.449  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.545   0.227   1.071  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.231   0.156   0.645  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.178   0.275   1.530  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.864   0.210   1.146  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.613   0.015  -0.196  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.659  -0.106  -1.088  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.981  -0.040  -0.704  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.032  -0.164  -1.620  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.788  -0.364  -3.000  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.182  -0.053  -0.593  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.530  -1.282  -0.077  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.128  -2.296   0.314  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.940  -1.285  -0.032  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.673  -2.421   0.140  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.042  -2.316   0.168  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.728  -1.112   0.031  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.956   0.015  -0.141  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.574  -0.072  -0.172  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.848   1.110  -0.349  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.491   1.111   0.122  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.564   0.954   1.616  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.791   0.327   2.015  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.609   1.316  -0.292  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.926   1.366  -0.259  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.784   0.174  -0.076  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.708  -0.016  -1.290  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.665   0.456   1.141  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.086  -1.029   0.062  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.875   0.596   2.570  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.208   1.324   2.762  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.472  -0.451   3.054  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.370   0.431   2.603  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.433  -0.261  -2.155  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.982   0.358  -3.324  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.668  -0.104  -3.619  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.407  -1.375  -3.221  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.038   0.082  -1.676  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.144  -3.355   0.247  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.659  -3.207   0.304  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.013   2.031  -0.233  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.311   0.476   2.064  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.640   1.999   2.038  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.984   2.183  -0.426  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.451   2.313  -0.368  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.657  -0.392  -0.904  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.786   0.929  -1.865  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.285  -0.787  -1.975  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.138   0.151   2.063  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.890   1.551   1.204  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.625  -0.076   1.035  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   23
CONECT    6    7   11
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10
CONECT   10   35   36   37
CONECT   11   12   21   38
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   29
CONECT   18   19   19   24
CONECT   19   20
CONECT   20   21
CONECT   21   22   41
CONECT   22   23   42   43
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   27   28   29
CONECT   27   46   47   48
CONECT   28   49   50   51
END

HMDB0302647
     RDKit          3D
Legumelin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.7842    0.4275    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    0.2274    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.1560    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2754    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2101    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.0149   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.1055   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813   -0.0401   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.1640   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -0.3639   -2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.0530   -0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5298   -1.2824   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2958    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.2853   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -2.4207    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -2.3164    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1122    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0151   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.0720   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.1099   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.1112    0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5637    0.9544    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.3270    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.3157   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.3660   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.1740   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0158   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    0.4559    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -1.0295    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754    0.5960    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.3236    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719   -0.4513    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.4313    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.2611   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    0.3584   -3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -0.1039   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -1.3747   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.0819   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -3.3546    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -3.2065    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0305   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.4760    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    1.9987    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    2.1830   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    2.3128   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.3919   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.9290   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -0.7870   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    0.1506    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    1.5508    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -0.0755    1.0351 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 19 14  1  0
 29 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 15 39  1  0
 16 40  1  0
 21 41  1  1
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13,13a-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7ah)-one	MeSH
(-)-cis-Deguelin	MetaCyc

Chemical Formula

C₂₃H₂₂O₆

Average Molecular Weight

394.423

Monoisotopic Molecular Weight

394.141638428

IUPAC Name

(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

Traditional Name

deguelin

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1

InChI Identifier

InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

InChI Key

ORDAZKGHSNRHTD-UXHICEINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
8-prenylated isoflavanone
Isoflavanone
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:4357 )
rotenones (C10417 )
Rotenoid flavonoids (LMPK12060019 )

Ontology

Not Available

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.93	ALOGPS
logP	3.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.22 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	196.403	32859911
AllCCS	[M+H-H2O]+	193.55	32859911
AllCCS	[M+Na]+	199.795	32859911
AllCCS	[M+NH4]+	199.039	32859911
AllCCS	[M-H]-	199.375	32859911
AllCCS	[M+Na-2H]-	199.237	32859911
AllCCS	[M+HCOO]-	199.248	32859911
DeepCCS	[M-2H]-	231.98	30932474
DeepCCS	[M+Na]+	208.009	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 10V, Positive-QTOF	splash10-0002-0009000000-ed0aa899709c96cae2f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 20V, Positive-QTOF	splash10-0f72-1129000000-85a022be9abd52c9873d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 40V, Positive-QTOF	splash10-0n2i-5849000000-26318a776d67a5aff503	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 10V, Negative-QTOF	splash10-0006-0009000000-6bfd824b63550dd88f91	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 20V, Negative-QTOF	splash10-0006-0009000000-11a65e04fa9db18a0be5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 40V, Negative-QTOF	splash10-0zg0-1469000000-d74334e4163f29641df6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 10V, Positive-QTOF	splash10-0002-0009000000-6ed5b18b5f3c115b5f26	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 20V, Positive-QTOF	splash10-0002-0009000000-ba30456799c0137bdab5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 40V, Positive-QTOF	splash10-0006-0923000000-cfd8bfe85ec1e96b8e5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 10V, Negative-QTOF	splash10-0006-0009000000-637dd3eddf57f6488070	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 20V, Negative-QTOF	splash10-0006-0009000000-d745726dc7081eb455d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Legumelin 40V, Negative-QTOF	splash10-0zgj-0149000000-7151e5468270b8538f91	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107935

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Legumelin (HMDB0302647)

MOL for HMDB0302647 (Legumelin)

3D MOL for HMDB0302647 (Legumelin)

3D SDF for HMDB0302647 (Legumelin)

3D-SDF for HMDB0302647 (Legumelin)

PDB for HMDB0302647 (Legumelin)

3D PDB for HMDB0302647 (Legumelin)

SMILES for HMDB0302647 (Legumelin)

INCHI for HMDB0302647 (Legumelin)

Structure for HMDB0302647 (Legumelin)

3D Structure for HMDB0302647 (Legumelin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra