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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:49:52 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036666

Secondary Accession Numbers

HMDB36666

Metabolite Identification

Common Name

Blumealactone B

Description

Blumealactone B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Blumealactone B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309162D          

 26 28  0  0  0  0            999 V2000
   -0.5247    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    2.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    1.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0036666
     RDKit          3D
Blumealactone B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8625    2.3262    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.9842    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.9367    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.9429    2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.5078    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.5594   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.0652   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    2.2356   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.7166   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.3507   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.8053   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.3203    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.6612    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.4970    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -3.7566    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.3519    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.6644    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.3855   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.1764   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.0614   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.1085   -2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.1023   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.1270   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -0.0249    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    0.3199   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.8276    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    3.3141    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.6876    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.2182   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.4345   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.9119   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.9880    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.6938   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    2.2593   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.7290   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.1118   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -0.8834    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.8024    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.0342   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -3.2165    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -3.2817   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -3.7198    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.8417    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -4.6173    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.9931    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.5054   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.2288   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.4803    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.9532    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.6932    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    0.4597   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -0.5770   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.1788   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.5124    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26  2  1  0
 26  6  1  0
 17 14  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv0541 05061309162D          

 26 28  0  0  0  0            999 V2000
   -0.5247    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    2.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    1.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036666

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3

> <INCHI_KEY>
UMHQHFHQQZZQGN-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19414933970172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.1955084196666665

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.762356501019177

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.215993795644617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.273581631642391

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
94.31279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036666
     RDKit          3D
Blumealactone B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8625    2.3262    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.9842    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.9367    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.9429    2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.5078    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.5594   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.0652   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    2.2356   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.7166   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.3507   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.8053   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.3203    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.6612    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.4970    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -3.7566    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.3519    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.6644    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.3855   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.1764   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.0614   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.1085   -2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.1023   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.1270   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -0.0249    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    0.3199   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.8276    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    3.3141    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.6876    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.2182   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.4345   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.9119   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.9880    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.6938   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    2.2593   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.7290   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.1118   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -0.8834    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.8024    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.0342   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -3.2165    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -3.2817   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -3.7198    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.8417    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -4.6173    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.9931    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.5054   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.2288   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.4803    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.9532    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.6932    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    0.4597   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -0.5770   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.1788   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.5124    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26  2  1  0
 26  6  1  0
 17 14  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 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      -0.979   5.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.603   7.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.464  -2.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.568   4.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.613   1.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.985  -0.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.396  -0.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.255   0.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.671   5.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.432   6.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.636  -1.147   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.465   3.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.500   3.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.979   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.047  -0.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.218   1.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.568   1.297   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.328   2.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.005   3.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.083   1.594   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.004   4.072   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.287  -1.444   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.919   4.604   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.739   2.828   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.471   1.897   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.088   3.125   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   20                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   20                                                       
CONECT    9   10   13                                                       
CONECT   10    1    2    9                                                  
CONECT   11    3    7   15                                                  
CONECT   12    4   14   19                                                  
CONECT   13    9   21   24                                                  
CONECT   14   12   16   17                                                  
CONECT   15   11   16   22                                                  
CONECT   16   14   15   25                                                  
CONECT   17   14   18   24                                                  
CONECT   18   17   20   26                                                  
CONECT   19   12   23   25                                                  
CONECT   20    5    8   18   26                                             
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   19                                                            
CONECT   24   13   17                                                       
CONECT   25   16   19                                                       
CONECT   26   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0036666
HETATM    1  C1  UNL     1      -1.863   2.326   1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.636   1.984   0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.465   2.937   1.361  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.326   3.943   2.109  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.639   2.508   0.753  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.191   1.559  -0.240  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.315   1.065  -0.976  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.724   2.236  -1.742  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.607   0.717  -0.319  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.834   1.351  -0.901  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.924  -0.805  -0.294  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.680  -1.320   0.225  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.197  -2.661   0.429  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.789  -2.497   0.956  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.521  -3.757   1.834  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.684  -1.352   1.920  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.186  -1.664   0.728  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.415  -0.386  -0.027  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.810  -0.176  -0.241  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.450  -0.061  -1.435  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.677  -0.109  -2.468  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.862   0.102  -1.698  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.867   0.127  -0.896  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.750  -0.025   0.559  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.237   0.320  -1.454  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.169   0.828   0.541  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.148   3.314   1.453  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.673   1.688   0.814  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.571   2.218  -0.932  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.062   0.435  -1.882  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.981   2.912  -1.080  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.550   0.988   0.759  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.717   0.694  -0.924  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.154   2.259  -0.314  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.660   1.729  -1.951  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.164  -1.112  -1.341  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.806  -0.883   0.371  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.526  -0.802   1.197  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.998  -1.034  -0.598  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.875  -3.217   1.093  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.100  -3.282  -0.495  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.501  -3.720   2.234  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.298  -3.842   2.606  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.561  -4.617   1.125  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.217  -1.993   1.135  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.122  -0.505  -1.138  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.098   0.229  -2.795  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.816  -0.480   0.908  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.940   0.953   1.082  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.569  -0.693   0.960  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.237   0.460  -2.545  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.881  -0.577  -1.226  1.00  0.00           H  
HETATM   53  H27 UNL     1      -6.761   1.179  -1.007  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.627   0.512   1.551  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   26
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   26   29
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   11   32
CONECT   10   33   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   16   17
CONECT   15   42   43   44
CONECT   16   17
CONECT   17   18   45
CONECT   18   19   26   46
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   47
CONECT   23   24   25
CONECT   24   48   49   50
CONECT   25   51   52   53
CONECT   26   54
END

HMDB0036666
     RDKit          3D
Blumealactone B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8625    2.3262    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.9842    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.9367    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.9429    2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.5078    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.5594   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.0652   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    2.2356   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.7166   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.3507   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.8053   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.3203    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.6612    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.4970    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -3.7566    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.3519    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.6644    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.3855   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.1764   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.0614   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.1085   -2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.1023   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.1270   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -0.0249    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    0.3199   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.8276    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    3.3141    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.6876    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.2182   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.4345   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.9119   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.9880    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.6938   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    2.2593   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.7290   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.1118   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -0.8834    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.8024    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.0342   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -3.2165    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -3.2817   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -3.7198    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.8417    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -4.6173    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.9931    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.5054   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.2288   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.4803    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.9532    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.6932    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    0.4597   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -0.5770   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.1788   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.5124    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Blumealactone b	HMDB
10-Hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.4327

Monoisotopic Molecular Weight

364.188588628

IUPAC Name

10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate

Traditional Name

10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate

CAS Registry Number

111545-47-2

SMILES

CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O

InChI Identifier

InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3

InChI Key

UMHQHFHQQZZQGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036666)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036666)

Source

Endogenous

Endogenous (HMDB: HMDB0036666)

Plant

Plant (HMDB: HMDB0036666)

Animal

Animal (HMDB: HMDB0036666)

Exogenous

Food

Food (HMDB: HMDB0036666)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036666)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036666)

Cellular process

Cell signaling (HMDB: HMDB0036666)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036666)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036666)

Nutrient

Nutrient (HMDB: HMDB0036666)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036666)

Emulsifier (HMDB: HMDB0036666)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 222 °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	0.42 g/L	ALOGPS
logP	2.22	ALOGPS
logP	3.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.22	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.31 m³·mol⁻¹	ChemAxon
Polarizability	38.19 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]+	184.686	31661259
DarkChem	[M-H]-	180.353	31661259
DeepCCS	[M+H]+	188.831	30932474
DeepCCS	[M-H]-	186.085	30932474
DeepCCS	[M-2H]-	221.175	30932474
DeepCCS	[M+Na]+	197.465	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumealactone B	CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O	3764.8	Standard polar	33892256
Blumealactone B	CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O	2494.5	Standard non polar	33892256
Blumealactone B	CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O	2741.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumealactone B,1TMS,isomer #1	C=C1C(=O)OC2C(O[Si](C)(C)C)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12	2691.5	Semi standard non polar	33892256
Blumealactone B,1TBDMS,isomer #1	C=C1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12	2919.6	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 - Blumealactone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9011000000-7aced62a39abd57f0b6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumealactone B GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9000000000-e74d39415710872a08cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumealactone B 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 - Blumealactone B 10V, Positive-QTOF	splash10-0159-4069000000-328e445598c17d47c6f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 20V, Positive-QTOF	splash10-000x-9041000000-a029d174a4ef655a1313	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 40V, Positive-QTOF	splash10-05mo-9140000000-09cd44e85ff7097ae875	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 10V, Negative-QTOF	splash10-03di-3039000000-c7d737dd4f67ff74327e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 20V, Negative-QTOF	splash10-01qa-6097000000-97f00504969b7878cdd6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 40V, Negative-QTOF	splash10-0561-9520000000-1b836211dd0d9b729f8e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 10V, Positive-QTOF	splash10-014i-0091000000-26c2f797749230bdaafb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 20V, Positive-QTOF	splash10-014i-1093000000-529e11ba9c0b06752832	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 40V, Positive-QTOF	splash10-014i-6059000000-720dd11d7ae606f164d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 10V, Negative-QTOF	splash10-03di-1009000000-ad2e8cb183e00d467d68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 20V, Negative-QTOF	splash10-03di-0029000000-823362a6c7c8b9dd19f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone B 40V, Negative-QTOF	splash10-0690-9040000000-57c0c23fd9cc186dd019	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015594

KNApSAcK ID

C00012085

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14021258

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 Blumealactone B (HMDB0036666)

MOL for HMDB0036666 (Blumealactone B)

3D MOL for HMDB0036666 (Blumealactone B)

3D SDF for HMDB0036666 (Blumealactone B)

3D-SDF for HMDB0036666 (Blumealactone B)

PDB for HMDB0036666 (Blumealactone B)

3D PDB for HMDB0036666 (Blumealactone B)

SMILES for HMDB0036666 (Blumealactone B)

INCHI for HMDB0036666 (Blumealactone B)

Structure for HMDB0036666 (Blumealactone B)

3D Structure for HMDB0036666 (Blumealactone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra