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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:41 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036710

Secondary Accession Numbers

HMDB36710

Metabolite Identification

Common Name

Yucalexin B16

Description

Yucalexin B16 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Yucalexin B16 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036710
     RDKit          3D
Yucalexin B16
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9034   -0.4854   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.1884    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.0568    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.2910    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.6647   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.7665   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.7344    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.4935   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.5079   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.9718   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.1886   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.0012    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    0.2221    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.8083    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.6359    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.7506   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.5918   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4951    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -1.7049    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.2617    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.7403    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.2390   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -0.2996    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.1470   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.5259   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.6039    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8710    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    2.7600   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    1.5150   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    2.6352   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.6278    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6880   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.5001    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    2.4741   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.8931   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.2142   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.0816   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    0.3412   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1938    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.4950    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.3275    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.2506    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -1.0351   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.5967   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.7580   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.2969    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.4954    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -2.1587   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.5648   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.1392   -1.4244 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
 15 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
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061309172D          

 22 25  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036710

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3

> <INCHI_KEY>
ZUZSPZMYVHKHKO-UHFFFAOYSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.768247524329134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.280323620666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35151164375077

> <JCHEM_PKA_STRONGEST_BASIC>
-7.209538470183473

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
88.29839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036710
     RDKit          3D
Yucalexin B16
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9034   -0.4854   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.1884    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.0568    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.2910    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.6647   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.7665   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.7344    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.4935   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.5079   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.9718   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.1886   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.0012    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    0.2221    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.8083    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.6359    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.7506   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.5918   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4951    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -1.7049    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.2617    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.7403    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.2390   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -0.2996    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.1470   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.5259   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.6039    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8710    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    2.7600   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    1.5150   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    2.6352   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.6278    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6880   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.5001    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    2.4741   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.8931   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.2142   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.0816   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    0.3412   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1938    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.4950    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.3275    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.2506    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -1.0351   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.5967   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.7580   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.2969    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.4954    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -2.1587   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.5648   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.1392   -1.4244 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
 15 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
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  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       8.529   4.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.402   3.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.274  -0.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.576  -0.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.566   3.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   0.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.037   3.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.731   1.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846   2.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.190  -0.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.572   2.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.543   0.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.096   1.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.637  -1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.083   2.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.513   0.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.073   1.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.401   2.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.607   2.094   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.205  -2.530   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    8   13                                                       
CONECT    6    7   15                                                       
CONECT    7    6   19                                                       
CONECT    8    5   20                                                       
CONECT    9   10   18                                                       
CONECT   10    9   20                                                       
CONECT   11   14   16                                                       
CONECT   12   18   20                                                       
CONECT   13    5   17   19                                                  
CONECT   14   11   19   20                                                  
CONECT   15    6   17   21                                                  
CONECT   16   11   18   22                                                  
CONECT   17    1    2   13   15                                             
CONECT   18    3    9   12   16                                             
CONECT   19    4    7   13   14                                             
CONECT   20    8   10   12   14                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036710
HETATM    1  C1  UNL     1       4.903  -0.485  -0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.546  -0.188   0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.469   1.057   0.996  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.167   1.291   1.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.414   0.665  -0.040  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.615   1.766  -0.655  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.745   1.734   0.062  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.414   0.494  -0.552  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.865   0.508  -0.236  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.333   1.972  -0.264  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.715  -0.189  -1.304  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.199   0.001   1.109  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.261   0.222   1.640  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.176  -0.808   1.820  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.464  -1.636   0.780  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.679  -0.751  -0.199  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.561  -1.592  -1.454  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.644  -0.495   0.467  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.540  -1.705   0.485  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.897  -1.262   0.923  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.482  -1.740   1.877  1.00  0.00           O  
HETATM   22  C20 UNL     1       2.574   0.239  -0.952  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.634  -0.300   0.471  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.118   0.147  -1.227  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.970  -1.526  -0.660  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.308   1.604   1.403  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.726   1.871   1.934  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.055   2.760  -0.500  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.456   1.515  -1.723  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.266   2.635  -0.252  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.610   1.628   1.145  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.328   0.688  -1.665  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.083   2.500   0.661  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.067   2.474  -1.193  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.461   1.893  -0.270  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.954  -1.214  -1.023  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.244  -0.082  -2.306  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.709   0.341  -1.405  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.501  -0.194   2.428  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.702  -1.495   2.486  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.796  -2.327   1.316  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.216  -2.251   0.262  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.039  -1.035  -2.254  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.151  -2.597  -1.265  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.599  -1.758  -1.815  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.400  -0.297   1.542  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.228  -2.495   1.166  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.693  -2.159  -0.510  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.307  -0.565  -1.625  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.990   1.139  -1.424  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   39   40
CONECT   15   16   41   42
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   19   46
CONECT   19   20   47   48
CONECT   20   21   21
CONECT   22   49   50
END

HMDB0036710
     RDKit          3D
Yucalexin B16
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9034   -0.4854   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.1884    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.0568    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.2910    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.6647   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.7665   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.7344    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.4935   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.5079   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.9718   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.1886   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.0012    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    0.2221    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.8083    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.6359    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.7506   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.5918   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4951    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -1.7049    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.2617    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.7403    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.2390   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -0.2996    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.1470   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.5259   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.6039    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8710    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    2.7600   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    1.5150   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    2.6352   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.6278    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6880   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.5001    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    2.4741   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.8931   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.2142   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.0816   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    0.3412   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1938    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.4950    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.3275    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.2506    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -1.0351   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.5967   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.7580   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.2969    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.4954    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -2.1587   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.5648   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.1392   -1.4244 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
 15 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
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Phenylamino)-N-(2-phenylethyl)carboxamide	HMDB
1-Phenyl-3-(2-phenylethyl)urea	HMDB
ent-15-Beyerene-3,12-dione	HMDB

Chemical Formula

C₂₀H₂₈O₂

Average Molecular Weight

300.4351

Monoisotopic Molecular Weight

300.20893014

IUPAC Name

5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

Traditional Name

5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

CAS Registry Number

88048-00-4

SMILES

CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2

InChI Identifier

InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3

InChI Key

ZUZSPZMYVHKHKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Beyerane diterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036710)
Cell membrane (HMDB: HMDB0036710)

Cellular substructure

Extracellular (HMDB: HMDB0036710)
Membrane (HMDB: HMDB0036710)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036710)

Source

Endogenous

Endogenous (HMDB: HMDB0036710)

Plant

Plant (HMDB: HMDB0036710)

Animal

Animal (HMDB: HMDB0036710)

Exogenous

Food

Food (HMDB: HMDB0036710)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036710)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036710)

Cellular process

Cell signaling (HMDB: HMDB0036710)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036710)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036710)

Nutrient

Nutrient (HMDB: HMDB0036710)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036710)

Emulsifier (HMDB: HMDB0036710)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 73 °C	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	0.0047 g/L	ALOGPS
logP	3.22	ALOGPS
logP	4.28	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.35	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.3 m³·mol⁻¹	ChemAxon
Polarizability	34.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.457	31661259
DarkChem	[M-H]-	164.93	31661259
DeepCCS	[M-2H]-	211.378	30932474
DeepCCS	[M+Na]+	186.943	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.1	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B16	CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2	2736.7	Standard polar	33892256
Yucalexin B16	CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2	2315.0	Standard non polar	33892256
Yucalexin B16	CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2	2428.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B16,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CC1=O)C2	2484.8	Semi standard non polar	33892256
Yucalexin B16,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CC1=O)C2	2358.5	Standard non polar	33892256
Yucalexin B16,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)CCC4(C)C3C=C1O[Si](C)(C)C)C2	2531.0	Semi standard non polar	33892256
Yucalexin B16,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)CCC4(C)C3C=C1O[Si](C)(C)C)C2	2347.3	Standard non polar	33892256
Yucalexin B16,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3C=C1O[Si](C)(C)C)C2	2556.9	Semi standard non polar	33892256
Yucalexin B16,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3C=C1O[Si](C)(C)C)C2	2366.5	Standard non polar	33892256
Yucalexin B16,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC1=O)C2	2734.3	Semi standard non polar	33892256
Yucalexin B16,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC1=O)C2	2555.2	Standard non polar	33892256
Yucalexin B16,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)CCC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2780.9	Semi standard non polar	33892256
Yucalexin B16,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)CCC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2539.4	Standard non polar	33892256
Yucalexin B16,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3062.5	Semi standard non polar	33892256
Yucalexin B16,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2683.9	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 B16 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-0390000000-f931d464afa6f95c195c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B16 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 B16 10V, Positive-QTOF	splash10-0udi-0159000000-8f4638a7f8ee4661aabd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 20V, Positive-QTOF	splash10-0ue9-0392000000-674ca6959fab3f3fdb71	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 40V, Positive-QTOF	splash10-00ku-6690000000-e824ad0293eecd50d7c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 10V, Negative-QTOF	splash10-0002-0090000000-3f3c3d1d9ad7fd40c875	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 20V, Negative-QTOF	splash10-0002-0090000000-2bc6f68ed4faaf9aadfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 40V, Negative-QTOF	splash10-00lu-5090000000-50542a8d38bd9c33532c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 10V, Positive-QTOF	splash10-0ue9-0089000000-179523978796a36dfcd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 20V, Positive-QTOF	splash10-0ul1-2392000000-de5e863db464fa2d0a92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 40V, Positive-QTOF	splash10-003j-2950000000-1fdeb513d49bfdc074b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 10V, Negative-QTOF	splash10-0002-0090000000-344a11f406f20d02412c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 20V, Negative-QTOF	splash10-0002-0090000000-841ee27c1534d16d305e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B16 40V, Negative-QTOF	splash10-0002-0090000000-9b689346ea56ddd333a1	2021-09-24	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

FDB015646

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

14191181

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

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 Yucalexin B16 (HMDB0036710)

MOL for HMDB0036710 (Yucalexin B16)

3D MOL for HMDB0036710 (Yucalexin B16)

3D SDF for HMDB0036710 (Yucalexin B16)

3D-SDF for HMDB0036710 (Yucalexin B16)

PDB for HMDB0036710 (Yucalexin B16)

3D PDB for HMDB0036710 (Yucalexin B16)

SMILES for HMDB0036710 (Yucalexin B16)

INCHI for HMDB0036710 (Yucalexin B16)

Structure for HMDB0036710 (Yucalexin B16)

3D Structure for HMDB0036710 (Yucalexin B16)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra