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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:00 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036775

Secondary Accession Numbers

HMDB36775

Metabolite Identification

Common Name

Yucalexin A16

Description

Yucalexin A16 belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Yucalexin A16 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036775
     RDKit          3D
Yucalexin A16
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8518    1.6251    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.7714    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.4976   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.3688   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.2627   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.7980   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.4260   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.5989    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.3591    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.3938    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.0996    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.3896    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9275    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.7114    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.6895    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -0.7432    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.5990   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.0570   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -1.9473   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.3231   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.2162   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.7991   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.9480    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    2.2596    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    2.2629    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    0.5354   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.8549   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.1149    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.9965   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -2.3946   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.0173    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.6423    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.1250    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.4998    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.5427    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    1.2683    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.2683    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.9534    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.7507    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.1157    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.6387    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.1557   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -0.1883   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -0.4060   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.2938   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.0267   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.6840   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    1.3591   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.7849   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.8165   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    1.9234   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.5391   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  8  2  1  0
 20 11  1  0
 10  5  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv0541 02241209352D          

 22 25  0  0  0  0            999 V2000
   -1.8258    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036775

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3

> <INCHI_KEY>
AFZCVSRIUXFFJO-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24072542203969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.619371733333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.95821371686665

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.74868785244338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7217238559622564

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.36079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036775
     RDKit          3D
Yucalexin A16
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8518    1.6251    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.7714    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.4976   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.3688   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.2627   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.7980   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.4260   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.5989    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.3591    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.3938    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.0996    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.3896    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9275    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.7114    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.6895    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -0.7432    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.5990   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.0570   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -1.9473   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.3231   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.2162   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.7991   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.9480    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    2.2596    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    2.2629    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    0.5354   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.8549   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.1149    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.9965   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -2.3946   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.0173    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.6423    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.1250    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.4998    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.5427    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    1.2683    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.2683    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.9534    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.7507    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.1157    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.6387    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.1557   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -0.1883   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -0.4060   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.2938   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.0267   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.6840   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    1.3591   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.7849   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.8165   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    1.9234   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.5391   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  8  2  1  0
 20 11  1  0
 10  5  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.408   0.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.408  -1.538   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.074  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.742  -1.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.742   0.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.074   0.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.593  -2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924  -1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.924   0.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.593   0.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.254   0.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.254   2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.924   3.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.593   2.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.742   1.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.845  -3.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.302  -3.646   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.745  -2.309   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.153   1.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.323   1.584   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.026   3.646   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.745   1.910   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   16   17                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   15                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   19                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13   21   22                                             
CONECT   13   12   14   20                                                  
CONECT   14   10   13                                                       
CONECT   15    5                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    9   20                                                       
CONECT   20   13   19                                                       
CONECT   21   12                                                            
CONECT   22   12                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036775
HETATM    1  C1  UNL     1       3.852   1.625   1.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.405   0.771   0.398  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.442   0.498  -0.494  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.242   1.369  -0.356  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.286   0.263  -0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.215  -0.798  -1.337  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.860  -1.426  -0.361  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.929  -0.599   0.909  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.546  -0.359   1.485  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.581  -0.394   0.325  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.788   0.100   0.654  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.780   1.390   1.491  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.347  -0.927   1.654  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.790  -0.711   1.955  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.589  -0.690   0.715  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.804  -0.743   0.715  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.886  -0.599  -0.578  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.845   0.057  -1.568  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.548  -1.947  -1.153  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.666   0.323  -0.513  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.996   0.216  -1.855  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.391   0.799  -1.877  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.265   0.948   2.323  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.717   2.260   1.201  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.034   2.263   1.938  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.324   0.535  -0.089  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.587   1.855  -1.312  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.780   2.115   0.272  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.318  -0.996  -2.374  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.299  -2.395  -0.402  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.631  -1.017   1.628  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.587   0.642   1.984  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.291  -1.125   2.257  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.445  -1.500   0.111  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.875   1.543   1.740  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.287   1.268   2.452  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.515   2.268   0.903  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.123  -1.953   1.360  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.778  -0.751   2.609  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.004   0.116   2.649  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.123  -1.639   2.512  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.904   1.156  -1.409  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.533  -0.188  -2.612  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.838  -0.406  -1.404  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.538  -2.294  -0.977  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.793  -2.027  -2.238  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.236  -2.684  -0.645  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.125   1.359  -0.498  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.592   0.785  -2.616  1.00  0.00           H  
HETATM   50  H28 UNL     1      -0.932  -0.817  -2.244  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.379   1.923  -1.862  1.00  0.00           H  
HETATM   52  H30 UNL     1       0.828   0.539  -2.873  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    8
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   10   22
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9   31
CONECT    9   10   32   33
CONECT   10   11   34
CONECT   11   12   13   20
CONECT   12   35   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   16   17
CONECT   17   18   19   20
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21   48
CONECT   21   22   49   50
CONECT   22   51   52
END

HMDB0036775
     RDKit          3D
Yucalexin A16
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8518    1.6251    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.7714    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.4976   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.3688   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.2627   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.7980   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.4260   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.5989    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.3591    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.3938    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.0996    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.3896    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9275    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.7114    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.6895    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -0.7432    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.5990   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.0570   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -1.9473   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.3231   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.2162   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.7991   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.9480    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    2.2596    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    2.2629    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    0.5354   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.8549   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.1149    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.9965   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -2.3946   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.0173    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.6423    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.1250    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.4998    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.5427    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    1.2683    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.2683    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.9534    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.7507    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.1157    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.6387    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.1557   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -0.1883   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -0.4060   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.2938   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.0267   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.6840   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    1.3591   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.7849   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.8165   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    1.9234   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.5391   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  8  2  1  0
 20 11  1  0
 10  5  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-16a-Hydroxy-13-atisen-3-one	HMDB

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one

Traditional Name

16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one

CAS Registry Number

119642-81-8

SMILES

CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3

InChI Identifier

InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3

InChI Key

AFZCVSRIUXFFJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036775)
Cell membrane (HMDB: HMDB0036775)

Cellular substructure

Extracellular (HMDB: HMDB0036775)
Membrane (HMDB: HMDB0036775)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036775)

Source

Endogenous

Endogenous (HMDB: HMDB0036775)

Plant

Plant (HMDB: HMDB0036775)

Animal

Animal (HMDB: HMDB0036775)

Exogenous

Food

Food (HMDB: HMDB0036775)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036775)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036775)

Cellular process

Cell signaling (HMDB: HMDB0036775)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036775)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036775)

Nutrient

Nutrient (HMDB: HMDB0036775)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036775)

Emulsifier (HMDB: HMDB0036775)

Physical Properties

State

Solid

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	0.0068 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.75	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.36 m³·mol⁻¹	ChemAxon
Polarizability	35.24 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]+	169.905	31661259
DarkChem	[M-H]-	166.469	31661259
DeepCCS	[M-2H]-	210.433	30932474
DeepCCS	[M+Na]+	185.745	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin A16	CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3	3084.9	Standard polar	33892256
Yucalexin A16	CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3	2443.0	Standard non polar	33892256
Yucalexin A16	CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3	2511.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin A16,1TMS,isomer #1	CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CCC(=O)C(C)(C)C1CC3	2601.7	Semi standard non polar	33892256
Yucalexin A16,1TMS,isomer #2	CC1(O)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3	2620.8	Semi standard non polar	33892256
Yucalexin A16,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3	2590.4	Semi standard non polar	33892256
Yucalexin A16,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3	2431.0	Standard non polar	33892256
Yucalexin A16,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CCC(=O)C(C)(C)C1CC3	2864.0	Semi standard non polar	33892256
Yucalexin A16,1TBDMS,isomer #2	CC1(O)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	2891.3	Semi standard non polar	33892256
Yucalexin A16,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	3094.9	Semi standard non polar	33892256
Yucalexin A16,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	2832.7	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 A16 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0390000000-cc6e058b84353e563378	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin A16 GC-MS (1 TMS) - 70eV, Positive	splash10-0a70-4139000000-609d4e7644cd94772aa2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin A16 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 A16 10V, Negative-QTOF	splash10-0udi-0029000000-6935dd6625c9bbb70147	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 20V, Negative-QTOF	splash10-0udi-0049000000-57973fe038b5877b4751	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 40V, Negative-QTOF	splash10-0gcc-8191000000-34c9b703f74660a200e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 20V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 40V, Negative-QTOF	splash10-0udi-0039000000-fae2e0e578f954711a6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 10V, Positive-QTOF	splash10-0f79-0195000000-821db134aff6d96d3ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 20V, Positive-QTOF	splash10-0f79-1292000000-5915b694dfb7f180e07a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 40V, Positive-QTOF	splash10-014r-6970000000-8b1c38ce795221695724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 10V, Positive-QTOF	splash10-0udi-0039000000-eaf7d5a8aedd5f0a75aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 20V, Positive-QTOF	splash10-00kr-5591000000-bee72759c7a448d8d55f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin A16 40V, Positive-QTOF	splash10-00lr-5950000000-cf419b564c38257ec3a3	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

FDB015717

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

14191210

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 A16 (HMDB0036775)

MOL for HMDB0036775 (Yucalexin A16)

3D MOL for HMDB0036775 (Yucalexin A16)

3D SDF for HMDB0036775 (Yucalexin A16)

3D-SDF for HMDB0036775 (Yucalexin A16)

PDB for HMDB0036775 (Yucalexin A16)

3D PDB for HMDB0036775 (Yucalexin A16)

SMILES for HMDB0036775 (Yucalexin A16)

INCHI for HMDB0036775 (Yucalexin A16)

Structure for HMDB0036775 (Yucalexin A16)

3D Structure for HMDB0036775 (Yucalexin A16)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra