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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:51:46 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036696

Secondary Accession Numbers

HMDB36696

Metabolite Identification

Common Name

Yucalexin B'11

Description

Yucalexin B'11 belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Yucalexin B'11 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, yucalexin b'11 has been detected, but not quantified in, root vegetables. This could make yucalexin b'11 a potential biomarker for the consumption of these foods.

Structure

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

HMDB0036696
     RDKit          3D
Yucalexin B'11
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7450   -0.2882    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.1705   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8809   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.5909   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2563   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.1953   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.5981   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.6709   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.1894    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.6804   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3455    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.6023    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.8104    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.0971    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    2.3455    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0092    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -0.9333    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.6752    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4103    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.9321    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    1.1310    2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.0061   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.7447    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    0.5797    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -1.0696   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    1.5455   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.9286   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.3042   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.2126   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.2838   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.4020   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.7771    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    1.2524   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    0.1233   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.4235   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.1756    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.5243   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -2.2664    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.1623    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.5161    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -1.0017    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.9829    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.6056    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.4566   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.3801    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    2.5192    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.7045   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4890    0.7409 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 20  2  1  0
 22  2  1  0
 18  5  1  0
 16  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
M  END


  Mrv0541 05061309172D          

 22 25  0  0  0  0            999 V2000
    4.8311    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963    0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036696

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
BSGGRZQAABTTBE-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.676333372205676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0¹,⁹.0⁴,⁸]pentadec-13-ene-6,11-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.120596495

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.920512321339903

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.939476318695686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.700072594288476

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.03559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0¹,⁹.0⁴,⁸]pentadec-13-ene-6,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036696
     RDKit          3D
Yucalexin B'11
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7450   -0.2882    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.1705   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8809   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.5909   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2563   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.1953   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.5981   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.6709   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.1894    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.6804   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3455    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.6023    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.8104    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.0971    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    2.3455    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0092    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -0.9333    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.6752    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4103    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.9321    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    1.1310    2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.0061   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.7447    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    0.5797    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -1.0696   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    1.5455   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.9286   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.3042   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.2126   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.2838   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.4020   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.7771    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    1.2524   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    0.1233   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.4235   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.1756    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.5243   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -2.2664    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.1623    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.5161    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -1.0017    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.9829    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.6056    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.4566   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.3801    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    2.5192    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.7045   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4890    0.7409 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 20  2  1  0
 22  2  1  0
 18  5  1  0
 16  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.018   4.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.645   2.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.236  -0.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.700  -0.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.604   3.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.070   3.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.731   1.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.866   2.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.153  -0.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.513   1.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.533   0.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.594  -1.062   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.558   1.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.284   0.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.130   2.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.489   0.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.068   1.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.410   2.064   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.138  -2.532   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.006   0.534   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.234  -1.347   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7    8   17                                                       
CONECT    8    7   19                                                       
CONECT    9   12   13                                                       
CONECT   10   17   19                                                       
CONECT   11    5   16   18                                                  
CONECT   12    9   18   19                                                  
CONECT   13    9   17   20                                                  
CONECT   14   15   16   21                                                  
CONECT   15   14   18   22                                                  
CONECT   16    1    2   11   14                                             
CONECT   17    3    7   10   13                                             
CONECT   18    4   11   12   15                                             
CONECT   19    6    8   10   12                                             
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036696
HETATM    1  C1  UNL     1       4.745  -0.288   0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.347   0.171  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.165   0.881  -1.303  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.985   0.591  -1.839  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.232  -0.256  -0.846  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.338  -1.195  -1.562  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.064  -0.598  -1.597  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.567  -0.671  -0.179  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.949  -0.189   0.021  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.504   0.680  -1.049  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.940  -1.346   0.221  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.858   0.602   1.291  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.778   0.810   2.065  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.473   1.097   1.463  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.255   2.346   0.931  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.657   0.009   0.795  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.198  -0.933   1.871  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.526   0.675   0.080  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.389   1.410   1.027  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.774   0.932   1.127  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.481   1.131   2.099  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.379  -1.006  -0.201  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.819  -0.745   1.206  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.418   0.580   0.083  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.972  -1.070  -0.548  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.894   1.545  -1.753  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.670   0.929  -2.819  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.640  -1.304  -2.633  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.298  -2.213  -1.121  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.696  -1.284  -2.214  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.974   0.402  -2.001  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.565  -1.777   0.063  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.790   1.252  -1.628  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.154   0.123  -1.785  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.211   1.424  -0.577  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.596  -1.176   1.072  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.519  -1.524  -0.727  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.341  -2.266   0.386  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.193   1.162   2.555  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.648   2.516   0.063  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.050  -1.002   2.610  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.112  -1.983   1.471  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.667  -0.606   2.434  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.037   1.457  -0.578  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.961   1.380   2.073  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.458   2.519   0.811  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.776  -1.705  -0.964  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.119  -1.489   0.741  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   20   22
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6   18   22
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   16   32
CONECT    9   10   11   12
CONECT   10   33   34   35
CONECT   11   36   37   38
CONECT   12   13   13   14
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   21
CONECT   22   47   48
END

HMDB0036696
     RDKit          3D
Yucalexin B'11
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7450   -0.2882    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.1705   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8809   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.5909   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2563   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.1953   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.5981   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.6709   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.1894    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.6804   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3455    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.6023    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.8104    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.0971    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    2.3455    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0092    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -0.9333    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.6752    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4103    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.9321    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    1.1310    2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.0061   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.7447    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    0.5797    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -1.0696   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    1.5455   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.9286   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.3042   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.2126   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.2838   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.4020   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.7771    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    1.2524   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    0.1233   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.4235   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.1756    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.5243   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -2.2664    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.1623    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.5161    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -1.0017    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.9829    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.6056    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.4566   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.3801    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    2.5192    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.7045   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4890    0.7409 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 20  2  1  0
 22  2  1  0
 18  5  1  0
 16  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0¹,⁹.0⁴,⁸]pentadec-13-ene-6,11-dione

Traditional Name

7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0¹,⁹.0⁴,⁸]pentadec-13-ene-6,11-dione

CAS Registry Number

119642-80-7

SMILES

CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O

InChI Identifier

InChI=1S/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3

InChI Key

BSGGRZQAABTTBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036696)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036696)

Source

Endogenous

Endogenous (HMDB: HMDB0036696)

Plant

Plant (HMDB: HMDB0036696)

Exogenous

Food

Food (HMDB: HMDB0036696)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036696)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036696)

Nutrient

Nutrient (HMDB: HMDB0036696)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036696)

Emulsifier (HMDB: HMDB0036696)

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
Water Solubility	0.039 g/L	ALOGPS
logP	2.32	ALOGPS
logP	3.12	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.04 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	169.89	31661259
DarkChem	[M-H]-	164.508	31661259
DeepCCS	[M-2H]-	209.201	30932474
DeepCCS	[M+Na]+	184.718	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B'11	CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O	2793.5	Standard polar	33892256
Yucalexin B'11	CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O	2289.1	Standard non polar	33892256
Yucalexin B'11	CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O	2285.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B'11,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)C4(C)C3CC1=O)C2	2420.9	Semi standard non polar	33892256
Yucalexin B'11,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O)C4(C)C3CC1=O)C2	2382.3	Semi standard non polar	33892256
Yucalexin B'11,1TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(=O)C(O)C4(C)C3C=C1O[Si](C)(C)C)C2	2519.0	Semi standard non polar	33892256
Yucalexin B'11,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C3CC1=O)C2	2400.6	Semi standard non polar	33892256
Yucalexin B'11,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C3CC1=O)C2	2429.6	Standard non polar	33892256
Yucalexin B'11,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)C4(C)C3C=C1O[Si](C)(C)C)C2	2475.5	Semi standard non polar	33892256
Yucalexin B'11,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)C4(C)C3C=C1O[Si](C)(C)C)C2	2358.8	Standard non polar	33892256
Yucalexin B'11,2TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O)C4(C)C3C=C1O[Si](C)(C)C)C2	2457.6	Semi standard non polar	33892256
Yucalexin B'11,2TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O)C4(C)C3C=C1O[Si](C)(C)C)C2	2274.5	Standard non polar	33892256
Yucalexin B'11,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C3C=C1O[Si](C)(C)C)C2	2442.9	Semi standard non polar	33892256
Yucalexin B'11,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C3C=C1O[Si](C)(C)C)C2	2399.9	Standard non polar	33892256
Yucalexin B'11,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C3CC1=O)C2	2670.0	Semi standard non polar	33892256
Yucalexin B'11,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C3CC1=O)C2	2627.6	Semi standard non polar	33892256
Yucalexin B'11,1TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(=O)C(O)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2770.1	Semi standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C3CC1=O)C2	2866.9	Semi standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C3CC1=O)C2	2923.4	Standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2961.9	Semi standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2777.1	Standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2940.0	Semi standard non polar	33892256
Yucalexin B'11,2TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2665.1	Standard non polar	33892256
Yucalexin B'11,3TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3148.3	Semi standard non polar	33892256
Yucalexin B'11,3TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2941.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B'11 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-2390000000-f533fe2100f90ec1aa37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B'11 GC-MS (1 TMS) - 70eV, Positive	splash10-001j-1079000000-d7338fdf2146ba274102	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B'11 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 - Yucalexin B'11 10V, Positive-QTOF	splash10-0udi-0069000000-f087450b3db4270bfbd7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 20V, Positive-QTOF	splash10-0uk9-1392000000-df8260bb747716aac85a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 40V, Positive-QTOF	splash10-0a4i-1940000000-f5460dd771ae47a866a1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 10V, Negative-QTOF	splash10-0udi-0009000000-d43e322c46f5635f2646	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 20V, Negative-QTOF	splash10-0udi-0039000000-48cd2b9f31dd70b4a96a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 40V, Negative-QTOF	splash10-014u-3190000000-421f20787975ec933258	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 10V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 20V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 40V, Negative-QTOF	splash10-0udr-0098000000-345d3080993b2e988e1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 10V, Positive-QTOF	splash10-0udi-0039000000-cc9229e76682a1344f74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 20V, Positive-QTOF	splash10-0gbi-1192000000-98bf1f8b13fb00f22170	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B'11 40V, Positive-QTOF	splash10-0uei-3692000000-5c96cad67716bb4b9d76	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015630

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14191190

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Yucalexin B'11 (HMDB0036696)

MOL for HMDB0036696 (Yucalexin B'11)

3D MOL for HMDB0036696 (Yucalexin B'11)

3D SDF for HMDB0036696 (Yucalexin B'11)

3D-SDF for HMDB0036696 (Yucalexin B'11)

PDB for HMDB0036696 (Yucalexin B'11)

3D PDB for HMDB0036696 (Yucalexin B'11)

SMILES for HMDB0036696 (Yucalexin B'11)

INCHI for HMDB0036696 (Yucalexin B'11)

Structure for HMDB0036696 (Yucalexin B'11)

3D Structure for HMDB0036696 (Yucalexin B'11)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra