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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:45 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036711

Secondary Accession Numbers

HMDB36711

Metabolite Identification

Common Name

Yucalexin B7

Description

Yucalexin B7 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 B7.

Structure

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

HMDB0036711
     RDKit          3D
Yucalexin B7
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.0233   -0.2240   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.2353   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.6694    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.1803    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.5835   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.5230   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.7234   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.3770   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.5394   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.4606    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.1524   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.8014    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.9179   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.7748   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.0330   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.6774    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.5698    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.7242   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.6204    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.5805    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.5946    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.3097   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.8055   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -0.5390   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -0.8698    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.8412    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.9192    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    2.4783   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.9918   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.9842    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    2.4761   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.0977   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.3242    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    1.9174    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.9010    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.7905   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.2633   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.9556   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.8551   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.9661    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.4828   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.7557    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.3130    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.1048    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.5936    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -1.2419   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.6362    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.2495    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.2878   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.4016   -2.0434 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  1  0
 13 14  2  0
 13 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
 12 39  1  0
 12 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
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    2.3544    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
    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
    5.4084    0.9631    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
    1.8860    0.5683    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
    4.0566    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
    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
    5.6837   -0.4390    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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  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 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036711

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-17(2)10-13(21)11-19(4)14(17)5-6-20-8-7-18(3,12-20)16(22)9-15(19)20/h7-8,14-15H,5-6,9-12H2,1-4H3

> <INCHI_KEY>
RZYJVISOEJBOKP-UHFFFAOYSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71990320805097

> <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-7,12-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7683892566666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.544795250040604

> <JCHEM_PKA_STRONGEST_BASIC>
-7.14983666853251

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
88.24659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036711
     RDKit          3D
Yucalexin B7
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.0233   -0.2240   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.2353   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.6694    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.1803    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.5835   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.5230   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.7234   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.3770   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.5394   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.4606    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.1524   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.8014    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.9179   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.7748   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.0330   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.6774    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.5698    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.7242   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.6204    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.5805    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.5946    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.3097   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.8055   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -0.5390   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -0.8698    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.8412    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.9192    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    2.4783   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.9918   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.9842    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    2.4761   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.0977   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.3242    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    1.9174    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.9010    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.7905   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.2633   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.9556   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.8551   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.9661    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.4828   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.7557    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.3130    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.1048    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.5936    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -1.2419   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.6362    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.2495    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.2878   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.4016   -2.0434 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  1  0
 13 14  2  0
 13 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
 12 39  1  0
 12 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      10.402   3.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.529   4.395   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       5.037   3.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.731   1.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846   2.718   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.190  -0.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.096   1.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.086   0.044   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       9.597   0.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.572   2.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.543   0.902   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      10.609  -0.819   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    6   14                                                       
CONECT    6    5   20                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   15   16                                                       
CONECT   10   13   17                                                       
CONECT   11   13   19                                                       
CONECT   12   18   20                                                       
CONECT   13   10   11   21                                                  
CONECT   14    5   17   19                                                  
CONECT   15    9   19   20                                                  
CONECT   16    9   18   22                                                  
CONECT   17    1    2   10   14                                             
CONECT   18    3    7   12   16                                             
CONECT   19    4   11   14   15                                             
CONECT   20    6    8   12   15                                             
CONECT   21   13                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036711
HETATM    1  C1  UNL     1       5.023  -0.224  -0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.573  -0.235  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.177   0.669   1.012  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.973   1.180   0.776  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.423   0.583  -0.454  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.561   1.523  -1.249  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.705   1.723  -0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.414   0.377  -0.453  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.836   0.539  -0.050  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.067   1.461   1.103  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.570   1.152  -1.256  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.504  -0.801   0.186  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.710  -1.918  -0.390  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.205  -2.775  -1.126  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.279  -2.033  -0.091  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.646  -0.677   0.255  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.640  -0.570   1.740  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.755  -0.724  -0.259  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.603  -1.620   0.639  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.033  -1.580   0.223  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.673  -2.595   0.175  1.00  0.00           O  
HETATM   22  C20 UNL     1       2.719   0.310  -1.236  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.413   0.806  -0.250  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.217  -0.539  -1.440  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.540  -0.870   0.338  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.829   0.841   1.870  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.514   1.919   1.422  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.043   2.478  -1.478  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.239   0.992  -2.159  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.351   1.984   0.600  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.337   2.476  -0.879  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.413   0.098  -1.549  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.751   2.324   0.849  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.166   1.917   1.524  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.645   0.901   1.896  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.618   0.790  -1.281  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.602   2.263  -1.139  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.026   0.956  -2.190  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.515  -0.855  -0.294  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.717  -0.966   1.283  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.749  -2.483  -0.975  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.140  -2.756   0.741  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.598  -0.313   2.200  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.127   0.105   2.155  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.377  -1.594   2.141  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.720  -1.242  -1.256  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.172  -2.636   0.547  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.583  -1.249   1.696  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.116   1.288  -1.535  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.557  -0.402  -2.043  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   39   40
CONECT   13   14   14   15
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

HMDB0036711
     RDKit          3D
Yucalexin B7
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.0233   -0.2240   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.2353   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.6694    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.1803    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.5835   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.5230   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.7234   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.3770   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.5394   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.4606    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.1524   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.8014    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.9179   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.7748   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.0330   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.6774    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.5698    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.7242   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.6204    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.5805    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.5946    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.3097   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.8055   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -0.5390   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -0.8698    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.8412    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.9192    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    2.4783   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.9918   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.9842    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    2.4761   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.0977   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.3242    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    1.9174    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.9010    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.7905   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.2633   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.9556   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.8551   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.9661    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.4828   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.7557    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.3130    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.1048    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.5936    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -1.2419   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.6362    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.2495    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.2878   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.4016   -2.0434 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  1  0
 13 14  2  0
 13 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
 12 39  1  0
 12 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

Not Available

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-7,12-dione

Traditional Name

5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

CAS Registry Number

64657-12-1

SMILES

CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2

InChI Identifier

InChI=1S/C20H28O2/c1-17(2)10-13(21)11-19(4)14(17)5-6-20-8-7-18(3,12-20)16(22)9-15(19)20/h7-8,14-15H,5-6,9-12H2,1-4H3

InChI Key

RZYJVISOEJBOKP-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036711)

Source

Endogenous

Endogenous (HMDB: HMDB0036711)

Plant

Plant (HMDB: HMDB0036711)

Animal

Animal (HMDB: HMDB0036711)

Exogenous

Food

Food (HMDB: HMDB0036711)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036711)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036711)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036711)

Lipid metabolism pathway (HMDB: HMDB0036711)

Cellular process

Cell signaling (HMDB: HMDB0036711)

Biochemical process

Lipid transport (HMDB: HMDB0036711)

Role

Biological role

Energy source (HMDB: HMDB0036711)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036711)

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	0.0064 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	19.54	ChemAxon
pKa (Strongest Basic)	-7.1	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	88.25 m³·mol⁻¹	ChemAxon
Polarizability	34.72 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]+	172.658	31661259
DarkChem	[M-H]-	167.064	31661259
DeepCCS	[M-2H]-	210.919	30932474
DeepCCS	[M+Na]+	186.485	30932474
AllCCS	[M+H]+	173.4	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	183.3	32859911
AllCCS	[M+Na-2H]-	183.4	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B7	CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2	2733.1	Standard polar	33892256
Yucalexin B7	CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2	2334.0	Standard non polar	33892256
Yucalexin B7	CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2	2393.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B7,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2493.6	Semi standard non polar	33892256
Yucalexin B7,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2373.3	Standard non polar	33892256
Yucalexin B7,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C)CC4(C)C3CC1=O)C2	2465.4	Semi standard non polar	33892256
Yucalexin B7,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C)CC4(C)C3CC1=O)C2	2381.8	Standard non polar	33892256
Yucalexin B7,1TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)CC(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2565.1	Semi standard non polar	33892256
Yucalexin B7,1TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)CC(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2333.5	Standard non polar	33892256
Yucalexin B7,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2573.4	Semi standard non polar	33892256
Yucalexin B7,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2397.6	Standard non polar	33892256
Yucalexin B7,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2545.2	Semi standard non polar	33892256
Yucalexin B7,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2390.7	Standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2748.3	Semi standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2612.3	Standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1=O)C2	2719.6	Semi standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1=O)C2	2620.9	Standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)CC(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2807.3	Semi standard non polar	33892256
Yucalexin B7,1TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)CC(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2529.8	Standard non polar	33892256
Yucalexin B7,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3067.5	Semi standard non polar	33892256
Yucalexin B7,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2760.1	Standard non polar	33892256
Yucalexin B7,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3034.3	Semi standard non polar	33892256
Yucalexin B7,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2760.7	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 B7 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0390000000-fb50ab63448509c09f71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B7 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B7 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 B7 10V, Positive-QTOF	splash10-0udi-0159000000-2bb910c1277c0d2ed069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 20V, Positive-QTOF	splash10-0zgi-1393000000-c70add86eb5c969ef093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 40V, Positive-QTOF	splash10-0a4u-4980000000-644cecfb8d4f96dc58bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 10V, Negative-QTOF	splash10-0002-0090000000-f5af4bc68d8f5f5d9864	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 20V, Negative-QTOF	splash10-0002-0090000000-dbdf7093ce9b22a51b5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 40V, Negative-QTOF	splash10-05o3-3190000000-33d08f7bf2d26afa416b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 10V, Positive-QTOF	splash10-0ue9-0059000000-e6a8559395850ba55f3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 20V, Positive-QTOF	splash10-0ue9-0192000000-16315be64f6a0280c139	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 40V, Positive-QTOF	splash10-002r-3950000000-5e5a3d3127439f10a5c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 10V, Negative-QTOF	splash10-0002-0090000000-344a11f406f20d02412c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 20V, Negative-QTOF	splash10-0002-0090000000-344a11f406f20d02412c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B7 40V, Negative-QTOF	splash10-000t-0090000000-079b0ac0a4c11912f601	2021-09-22	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

FDB015647

KNApSAcK ID

Not Available

Chemspider ID

35014217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14191183

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 B7 (HMDB0036711)

MOL for HMDB0036711 (Yucalexin B7)

3D MOL for HMDB0036711 (Yucalexin B7)

3D SDF for HMDB0036711 (Yucalexin B7)

3D-SDF for HMDB0036711 (Yucalexin B7)

PDB for HMDB0036711 (Yucalexin B7)

3D PDB for HMDB0036711 (Yucalexin B7)

SMILES for HMDB0036711 (Yucalexin B7)

INCHI for HMDB0036711 (Yucalexin B7)

Structure for HMDB0036711 (Yucalexin B7)

3D Structure for HMDB0036711 (Yucalexin B7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra