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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:55:39 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036754

Secondary Accession Numbers

HMDB36754

Metabolite Identification

Common Name

Yucalexin P21

Description

Yucalexin P21 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Yucalexin P21.

Structure

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

HMDB0036754
     RDKit          3D
Yucalexin P21
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1593    1.7967    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    0.8132   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    0.0929    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.7450    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.1020    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.9875    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.0356    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.8302   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4641   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2165   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.2600   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.4978    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.7088    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -1.6278    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.5120    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8599    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.6123   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.9107   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.1676   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.3076   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7773   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.0628   -2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    2.0668    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.3380    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.5691   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -1.8268    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3550    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -0.6511    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.9900    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.9949   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.2098    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.3429    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    2.5049   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.4097   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5186   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.9800   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.6565   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.3059   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    1.2446    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    1.7451    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -0.1929    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -2.1820   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.6635    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.5710    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.6437    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0013    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.3572   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.8589   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.6397   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.0998   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.0192   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -1.8350    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.5829   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.9882   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  3  1  0
 19  6  1  0
 17  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

  Mrv0541 05061309192D          

 22 24  0  0  0  0            999 V2000
    5.4217   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036754

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3

> <INCHI_KEY>
BXDBZZUQTQKCEI-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31952172907714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.413869845999999

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61547546869059

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48941401526095

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5056561810677719

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.64859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036754
     RDKit          3D
Yucalexin P21
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1593    1.7967    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    0.8132   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    0.0929    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.7450    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.1020    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.9875    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.0356    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.8302   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4641   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2165   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.2600   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.4978    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.7088    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -1.6278    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.5120    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8599    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.6123   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.9107   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.1676   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.3076   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7773   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.0628   -2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    2.0668    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.3380    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.5691   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -1.8268    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3550    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -0.6511    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.9900    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.9949   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.2098    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.3429    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    2.5049   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.4097   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5186   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.9800   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.6565   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.3059   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    1.2446    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    1.7451    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -0.1929    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -2.1820   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.6635    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.5710    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.6437    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0013    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.3572   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.8589   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.6397   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.0998   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.0192   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -1.8350    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.5829   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.9882   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  3  1  0
 19  6  1  0
 17  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  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      10.121  -3.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   19                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   20                                                       
CONECT   11   14   17                                                       
CONECT   12   13   19                                                       
CONECT   13    7   12   14                                                  
CONECT   14   11   13   20                                                  
CONECT   15    8   18   20                                                  
CONECT   16    9   18   21                                                  
CONECT   17   11   19   22                                                  
CONECT   18    2    3   15   16                                             
CONECT   19    4    6   12   17                                             
CONECT   20    5   10   14   15                                             
CONECT   21   16                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0036754
HETATM    1  C1  UNL     1       5.159   1.797   0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.699   0.813  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.448   0.093   0.284  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.713  -0.745   1.501  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.383   1.102   0.496  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.138   0.988   0.035  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.126   2.036   0.284  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.216   1.830  -0.276  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.651   0.464  -0.628  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.042   0.217  -0.190  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.915  -0.260  -1.371  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.801   1.498   0.211  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.249  -0.709   0.963  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.289  -1.628   0.656  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.102  -1.512   1.434  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.736  -0.860   1.206  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.664  -0.612  -0.259  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.865  -1.911  -0.967  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.723  -0.168  -0.736  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.680  -1.308  -0.700  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.078  -0.777  -0.926  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.021   0.063  -2.042  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.603   2.067   1.590  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.060   2.338   0.472  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.283   0.569  -0.957  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.522  -1.827   1.331  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.095  -0.355   2.356  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.776  -0.651   1.861  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.623   1.990   1.060  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.605   2.995  -0.088  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.120   2.210   1.402  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.933   2.343   0.439  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.281   2.505  -1.186  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.648   0.410  -1.764  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.899  -0.519  -0.966  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.444  -0.980  -2.015  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.086   0.656  -2.011  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.710   2.306  -0.496  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.910   1.245   0.200  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.642   1.745   1.284  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.671  -0.193   1.884  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.084  -2.182  -0.114  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.129  -1.664   2.557  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.079  -2.571   1.056  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.001  -1.644   1.548  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.638   0.001   1.861  1.00  0.00           H  
HETATM   47  H25 UNL     1      -1.844  -2.357  -0.945  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.538  -1.859  -2.038  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.152  -2.640  -0.474  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.568   0.100  -1.812  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.457  -2.019  -1.539  1.00  0.00           H  
HETATM   52  H30 UNL     1       1.689  -1.835   0.278  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.797  -1.583  -1.075  1.00  0.00           H  
HETATM   54  H32 UNL     1       2.851   0.988  -1.749  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5   21
CONECT    4   26   27   28
CONECT    5    6    6   29
CONECT    6    7   19
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   17   34
CONECT   10   11   12   13
CONECT   11   35   36   37
CONECT   12   38   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   19
CONECT   18   47   48   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   53
CONECT   22   54
END

HMDB0036754
     RDKit          3D
Yucalexin P21
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1593    1.7967    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    0.8132   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    0.0929    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.7450    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.1020    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.9875    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.0356    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.8302   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4641   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2165   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.2600   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.4978    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.7088    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -1.6278    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.5120    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8599    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.6123   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.9107   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.1676   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.3076   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7773   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.0628   -2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    2.0668    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.3380    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.5691   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -1.8268    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3550    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -0.6511    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.9900    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.9949   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.2098    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.3429    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    2.5049   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.4097   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5186   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.9800   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.6565   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.3059   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    1.2446    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    1.7451    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -0.1929    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -2.1820   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.6635    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.5710    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.6437    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0013    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.3572   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.8589   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.6397   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.0998   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.0192   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -1.8350    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.5829   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.9882   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  3  1  0
 19  6  1  0
 17  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Molecular Weight

304.4669

Monoisotopic Molecular Weight

304.240230268

IUPAC Name

7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol

Traditional Name

7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol

CAS Registry Number

119626-54-9

SMILES

CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12

InChI Identifier

InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3

InChI Key

BXDBZZUQTQKCEI-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

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036754)

Source

Endogenous

Endogenous (HMDB: HMDB0036754)

Plant

Plant (HMDB: HMDB0036754)

Animal

Animal (HMDB: HMDB0036754)

Exogenous

Food

Food (HMDB: HMDB0036754)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036754)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036754)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036754)

Lipid metabolism pathway (HMDB: HMDB0036754)

Cellular process

Cell signaling (HMDB: HMDB0036754)

Biochemical process

Lipid transport (HMDB: HMDB0036754)

Role

Biological role

Energy source (HMDB: HMDB0036754)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036754)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 °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	0.016 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.41	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.65 m³·mol⁻¹	ChemAxon
Polarizability	36.32 Å³	ChemAxon
Number of Rings	3	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]+	172.248	31661259
DarkChem	[M-H]-	168.95	31661259
DeepCCS	[M-2H]-	209.524	30932474
DeepCCS	[M+Na]+	184.941	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin P21	CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	2837.5	Standard polar	33892256
Yucalexin P21	CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	2298.1	Standard non polar	33892256
Yucalexin P21	CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	2430.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin P21,1TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)CCC3(C)C2CC1O	2542.5	Semi standard non polar	33892256
Yucalexin P21,1TMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1O[Si](C)(C)C	2558.8	Semi standard non polar	33892256
Yucalexin P21,2TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)CCC3(C)C2CC1O[Si](C)(C)C	2508.8	Semi standard non polar	33892256
Yucalexin P21,1TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC3(C)C2CC1O	2776.2	Semi standard non polar	33892256
Yucalexin P21,1TBDMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1O[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
Yucalexin P21,2TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3010.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P21 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-0190000000-e8befcf5538d0a4b427a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P21 GC-MS (2 TMS) - 70eV, Positive	splash10-003r-2082900000-3481dfd1d7d38a02150d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P21 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 P21 10V, Positive-QTOF	splash10-052r-0092000000-a7619e5897239e9bc044	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Positive-QTOF	splash10-0ktr-2190000000-f8d215bcee7153c6048d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Positive-QTOF	splash10-0udi-9350000000-74e995b30d776529d26c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Negative-QTOF	splash10-0udi-0049000000-3793e46e07e08d62f7e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Negative-QTOF	splash10-0udr-0097000000-9a27a6c6077ccf4b0a1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Negative-QTOF	splash10-00dr-2090000000-0dce1ba1e6c5bdbf588a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Negative-QTOF	splash10-0udi-0019000000-39213d9d467ec2c8b98f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Negative-QTOF	splash10-0udi-0059000000-06b66548723a8a07c128	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Positive-QTOF	splash10-0a4i-0069000000-329fe1fb63ac2af3be4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Positive-QTOF	splash10-0a4r-0191000000-b3164a910f064da7a55b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Positive-QTOF	splash10-014r-3910000000-43ad7fccd205abb236c5	2021-09-25	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

FDB015692

KNApSAcK ID

C00057812

Chemspider ID

35014234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14191208

PDB ID

Not Available

ChEBI ID

170113

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 P21 (HMDB0036754)

MOL for HMDB0036754 (Yucalexin P21)

3D MOL for HMDB0036754 (Yucalexin P21)

3D SDF for HMDB0036754 (Yucalexin P21)

3D-SDF for HMDB0036754 (Yucalexin P21)

PDB for HMDB0036754 (Yucalexin P21)

3D PDB for HMDB0036754 (Yucalexin P21)

SMILES for HMDB0036754 (Yucalexin P21)

INCHI for HMDB0036754 (Yucalexin P21)

Structure for HMDB0036754 (Yucalexin P21)

3D Structure for HMDB0036754 (Yucalexin P21)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra