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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:08:56 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035200

Secondary Accession Numbers

HMDB35200

Metabolite Identification

Common Name

Yucalexin B5

Description

Yucalexin B5 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 significant number of articles have been published on Yucalexin B5.

Structure

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

HMDB0035200
     RDKit          3D
Yucalexin B5
 49 52  0  0  0  0  0  0  0  0999 V2000
    4.8672   -0.1442    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.2129    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.9978   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.6625   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.3008   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.2289   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.4996   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6326   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0527   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.1967   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.6003    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.5179   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.3509   -0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.9894    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.1825    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8802    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.1948    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.3547    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.4818    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9694    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.8613    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.3156    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0073   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -1.0632    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -0.2570   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    0.6831    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.7366   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.0152   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.4125   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.2105   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -1.0489   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.5509   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.7370   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.4072   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    0.1927   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.2595   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.1715   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.2068    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.3644    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.3321    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.4401    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4336    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.3852    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -2.3272    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.4071   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.4761    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.0662    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.5284   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.6304    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 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  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061308172D          

 23 26  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    5.4084    0.9631    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
    6.2179    1.1220    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
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035200

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14H,5-6,9-11H2,1-4H3

> <INCHI_KEY>
KYOFWFWEZCLKDW-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57098044635115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,7,12-trione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
4.124974623333332

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.524340399017586

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.562501985895967

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5236590221499124

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
89.04339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035200
     RDKit          3D
Yucalexin B5
 49 52  0  0  0  0  0  0  0  0999 V2000
    4.8672   -0.1442    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.2129    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.9978   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.6625   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.3008   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.2289   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.4996   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6326   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0527   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.1967   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.6003    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.5179   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.3509   -0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.9894    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.1825    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8802    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.1948    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.3547    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.4818    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9694    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.8613    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.3156    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0073   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -1.0632    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -0.2570   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    0.6831    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.7366   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.0152   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.4125   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.2105   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -1.0489   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.5509   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.7370   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.4072   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    0.1927   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.2595   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.1715   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.2068    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.3644    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.3321    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.4401    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4336    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.3852    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -2.3272    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.4071   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.4761    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.0662    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.5284   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.6304    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 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  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.529   4.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.402   3.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.274  -0.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.576  -0.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.566   3.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       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       8.086   0.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.597   0.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.572   2.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.543   0.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.637  -1.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.096   1.798   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
HETATM   23  O   UNK     0      11.607   2.094   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6   13                                                       
CONECT    6    5   20                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   14   15                                                       
CONECT   10   12   19                                                       
CONECT   11   18   20                                                       
CONECT   12   10   16   21                                                  
CONECT   13    5   17   19                                                  
CONECT   14    9   19   20                                                  
CONECT   15    9   18   22                                                  
CONECT   16   12   17   23                                                  
CONECT   17    1    2   13   16                                             
CONECT   18    3    7   11   15                                             
CONECT   19    4   10   13   14                                             
CONECT   20    6    8   11   14                                             
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0035200
HETATM    1  C1  UNL     1       4.867  -0.144   0.366  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.436   0.213   0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.151   0.998  -1.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.971   0.662  -1.533  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.324  -0.301  -0.597  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.487  -1.229  -1.413  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.846  -0.500  -1.620  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.557  -0.633  -0.270  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.884   0.053  -0.417  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.402  -0.197  -1.820  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.873  -0.600   0.524  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.812   1.518  -0.242  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.437   2.351  -0.943  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.929   1.989   0.847  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.640   3.182   1.005  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.429   0.880   1.725  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.729  -0.195   0.875  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.494  -1.355   1.794  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.576   0.482   0.423  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.375   0.969   1.576  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.848   0.861   1.397  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.556   1.316   2.256  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.547  -1.007  -0.071  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.934  -1.063   0.980  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.349  -0.257  -0.623  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.370   0.683   0.910  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.804   1.737  -1.477  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.544   1.015  -2.448  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.986  -1.413  -2.386  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.340  -2.210  -0.920  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.387  -1.049  -2.387  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.630   0.551  -1.853  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.795  -1.737  -0.204  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.849   0.407  -2.572  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.451   0.193  -1.837  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.462  -1.259  -2.074  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.663  -1.171  -0.007  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.340   0.207   1.139  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.361  -1.364   1.178  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.735   1.332   2.431  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.260   0.440   2.314  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.494  -1.434   2.230  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.225  -1.385   2.642  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.678  -2.327   1.248  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.188   1.407  -0.108  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.112   0.476   2.557  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.196   2.066   1.793  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.014  -1.528  -0.929  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.399  -1.630   0.795  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   21   23
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6   19   23
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   17   33
CONECT    9   10   11   12
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13   13   14
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   19
CONECT   18   42   43   44
CONECT   19   20   45
CONECT   20   21   46   47
CONECT   21   22   22
CONECT   23   48   49
END

HMDB0035200
     RDKit          3D
Yucalexin B5
 49 52  0  0  0  0  0  0  0  0999 V2000
    4.8672   -0.1442    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.2129    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.9978   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.6625   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.3008   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.2289   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.4996   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6326   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0527   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.1967   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -0.6003    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.5179   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.3509   -0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.9894    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.1825    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8802    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.1948    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.3547    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.4818    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9694    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.8613    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.3156    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0073   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -1.0632    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -0.2570   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    0.6831    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.7366   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.0152   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.4125   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.2105   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -1.0489   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.5509   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.7370   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.4072   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    0.1927   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.2595   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.1715   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.2068    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.3644    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.3321    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.4401    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4336    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.3852    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -2.3272    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.4071   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.4761    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.0662    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.5284   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.6304    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 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  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-15-Beyerene-2,3,12-trione	HMDB
ent-2-Hydroxy-1,15-beyeradiene-3,12-dione	HMDB

Chemical Formula

C₂₀H₂₆O₃

Average Molecular Weight

314.4186

Monoisotopic Molecular Weight

314.188194698

IUPAC Name

5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,7,12-trione

Traditional Name

5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,7,12-trione

CAS Registry Number

50719-31-8

SMILES

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

InChI Identifier

InChI=1S/C20H26O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14H,5-6,9-11H2,1-4H3

InChI Key

KYOFWFWEZCLKDW-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: HMDB0035200)

Source

Endogenous

Endogenous (HMDB: HMDB0035200)

Plant

Plant (HMDB: HMDB0035200)

Animal

Animal (HMDB: HMDB0035200)

Exogenous

Food

Food (HMDB: HMDB0035200)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0035200)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035200)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035200)

Lipid metabolism pathway (HMDB: HMDB0035200)

Cellular process

Cell signaling (HMDB: HMDB0035200)

Biochemical process

Lipid transport (HMDB: HMDB0035200)

Role

Biological role

Energy source (HMDB: HMDB0035200)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035200)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 173 °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	0.0039 g/L	ALOGPS
logP	2.78	ALOGPS
logP	4.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.56	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	34.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.377	31661259
DarkChem	[M-H]-	168.151	31661259
DeepCCS	[M-2H]-	213.963	30932474
DeepCCS	[M+Na]+	189.19	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.3	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.02 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2502.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	406.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	650.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	720.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1398.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1434.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	309.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	429.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B5	CC12CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3CC1=O)C=C2	3034.0	Standard polar	33892256
Yucalexin B5	CC12CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3CC1=O)C=C2	2196.7	Standard non polar	33892256
Yucalexin B5	CC12CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3CC1=O)C=C2	2540.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B5,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2629.3	Semi standard non polar	33892256
Yucalexin B5,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2504.8	Standard non polar	33892256
Yucalexin B5,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2765.3	Semi standard non polar	33892256
Yucalexin B5,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2359.4	Standard non polar	33892256
Yucalexin B5,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2697.2	Semi standard non polar	33892256
Yucalexin B5,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2478.9	Standard non polar	33892256
Yucalexin B5,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2861.3	Semi standard non polar	33892256
Yucalexin B5,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2742.7	Standard non polar	33892256
Yucalexin B5,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2994.7	Semi standard non polar	33892256
Yucalexin B5,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2567.8	Standard non polar	33892256
Yucalexin B5,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3168.6	Semi standard non polar	33892256
Yucalexin B5,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2857.3	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 B5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0190000000-355867c9a2c1d9d09de4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B5 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 B5 10V, Positive-QTOF	splash10-014i-0169000000-2287f3e574bb058a4bad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 20V, Positive-QTOF	splash10-014j-0493000000-82281229f281e0c82ec6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 40V, Positive-QTOF	splash10-053r-3960000000-487aa64a413a4412a429	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 10V, Negative-QTOF	splash10-03di-0009000000-0437fc7330157ef9afc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 20V, Negative-QTOF	splash10-03di-0029000000-98113a9e7ffb7fe7310f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 40V, Negative-QTOF	splash10-000w-4090000000-c30ac72150b8711fa5c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 10V, Negative-QTOF	splash10-03di-0009000000-d8638daf32922c227464	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 20V, Negative-QTOF	splash10-03di-0059000000-1e0ad665179afebed57f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 40V, Negative-QTOF	splash10-03dj-0094000000-8fba71c40c17f0f31759	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 10V, Positive-QTOF	splash10-014i-0039000000-91283a7dc0db4604ceb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 20V, Positive-QTOF	splash10-0frb-0292000000-a71a0e48cf25ca4df87e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B5 40V, Positive-QTOF	splash10-0f72-3890000000-f66c59810a3beeeb2370	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013846

KNApSAcK ID

Not Available

Chemspider ID

35013872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751681

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 B5 (HMDB0035200)

MOL for HMDB0035200 (Yucalexin B5)

3D MOL for HMDB0035200 (Yucalexin B5)

3D SDF for HMDB0035200 (Yucalexin B5)

3D-SDF for HMDB0035200 (Yucalexin B5)

PDB for HMDB0035200 (Yucalexin B5)

3D PDB for HMDB0035200 (Yucalexin B5)

SMILES for HMDB0035200 (Yucalexin B5)

INCHI for HMDB0035200 (Yucalexin B5)

Structure for HMDB0035200 (Yucalexin B5)

3D Structure for HMDB0035200 (Yucalexin B5)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra