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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:19:57 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035357

Secondary Accession Numbers

HMDB35357

Metabolite Identification

Common Name

Blumealactone C

Description

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

Structure

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

HMDB0035357
     RDKit          3D
Blumealactone C
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.6500    4.1435   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.9908   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.6885   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    3.3304   -2.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5967   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.7341   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.1821    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.0048    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.4737    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.6869    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.7306    2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -1.6441   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.4395   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.2995    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.7283   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.2302    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.7230    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.3318    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.1605    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.0527   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.3846   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.8215   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.6861   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    4.2024   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.0526   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.1343   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    0.1119    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.5933    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1544    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.6754    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.7032   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -1.9964   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -3.4745   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.3203    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.7698    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2469    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -3.8612    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.6149   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -2.6860    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6267   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.9409    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.7494    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5772    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.6459   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    2.0296   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.7476   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    1.8414    0.7272 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23  6  1  0
 20 17  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv0541 05061308242D          

 23 25  0  0  0  0            999 V2000
    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
    2.5199   -1.9239    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
    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
    3.2759   -1.5935    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
    1.3756    0.6949    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
    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
    3.9400   -2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.0856    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
    3.3678   -0.7737    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3

> <INCHI_KEY>
ZZIWIHVMLLHIPS-UHFFFAOYSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.3689

> <EXACT_MASS>
324.1572885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09559192194367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5758858129999997

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.364795632574367

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5952837374528634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3736039385154504

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
79.7096

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035357
     RDKit          3D
Blumealactone C
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.6500    4.1435   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.9908   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.6885   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    3.3304   -2.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5967   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.7341   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.1821    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.0048    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.4737    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.6869    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.7306    2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -1.6441   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.4395   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.2995    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.7283   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.2302    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.7230    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.3318    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.1605    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.0527   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.3846   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.8215   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.6861   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    4.2024   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.0526   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.1343   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    0.1119    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.5933    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1544    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.6754    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.7032   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -1.9964   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -3.4745   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.3203    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.7698    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2469    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -3.8612    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.6149   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -2.6860    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6267   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.9409    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.7494    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5772    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.6459   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    2.0296   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.7476   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    1.8414    0.7272 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23  6  1  0
 20 17  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  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       3.464  -2.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.568   4.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.704  -3.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.613   1.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.985  -0.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.396  -0.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.255   0.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.636  -1.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.465   3.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.115  -2.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.979   1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.568   1.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.047  -0.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.218   1.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.328   2.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.005   3.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.083   1.594   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.355  -3.888   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.529   0.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.919   4.604   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.287  -1.444   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.471   1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.088   3.125   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   17                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   17                                                       
CONECT    8    1    6   13                                                  
CONECT    9    2   11   16                                                  
CONECT   10    3   18   21                                                  
CONECT   11    9   12   14                                                  
CONECT   12   11   15   19                                                  
CONECT   13    8   14   21                                                  
CONECT   14   11   13   22                                                  
CONECT   15   12   17   23                                                  
CONECT   16    9   20   22                                                  
CONECT   17    4    7   15   23                                             
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   10   13                                                       
CONECT   22   14   16                                                       
CONECT   23   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0035357
HETATM    1  C1  UNL     1      -0.650   4.143  -0.814  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.036   2.991  -1.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.065   2.689  -1.926  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.324   3.330  -2.987  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.707   1.597  -1.363  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.677   0.734  -0.833  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.283  -0.182   0.242  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.692   0.005   0.178  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.409   0.474   1.265  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.865   0.687   1.258  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.770   0.731   2.318  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.059  -1.644  -0.059  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.363  -2.440  -0.017  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.045  -2.300   0.748  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.227  -2.728  -0.031  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.570  -2.230   0.338  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.773  -0.723   0.351  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.099  -0.332   0.973  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.680  -0.161   0.919  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.016  -0.053  -0.547  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.788   1.385  -0.763  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.024   1.821  -2.067  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.335   1.686  -0.353  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.449   4.202  -0.109  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.382   5.053  -1.334  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.399   0.134  -1.745  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.001   0.112   1.248  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.302   0.593   2.275  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.312  -0.154   0.652  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.154   1.675   0.822  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.745  -1.703  -1.122  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.023  -1.996  -0.773  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.105  -3.474  -0.260  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.769  -2.320   1.011  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.244  -1.770   1.705  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.444  -3.247   1.155  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.356  -3.861   0.016  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.970  -2.615  -1.128  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.855  -2.686   1.309  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.289  -2.627  -0.406  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.934  -0.941   0.580  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.264   0.749   0.884  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.004  -0.577   2.071  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.380  -0.646  -1.222  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.407   2.030  -0.097  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.426   2.748  -2.070  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.265   1.841   0.727  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   23
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   23   26
CONECT    7    8   12   27
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   28   29   30
CONECT   12   13   14   31
CONECT   13   32   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   19   20
CONECT   18   41   42   43
CONECT   19   20
CONECT   20   21   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   47
END

HMDB0035357
     RDKit          3D
Blumealactone C
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.6500    4.1435   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.9908   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.6885   -1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    3.3304   -2.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5967   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.7341   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.1821    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.0048    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.4737    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.6869    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.7306    2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -1.6441   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.4395   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.2995    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.7283   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.2302    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.7230    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.3318    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.1605    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.0527   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.3846   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.8215   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.6861   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    4.2024   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    5.0526   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.1343   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    0.1119    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.5933    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1544    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.6754    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.7032   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -1.9964   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -3.4745   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.3203    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.7698    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2469    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -3.8612    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.6149   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -2.6860    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6267   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.9409    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.7494    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5772    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.6459   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    2.0296   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.7476   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    1.8414    0.7272 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23  6  1  0
 20 17  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₇H₂₄O₆

Average Molecular Weight

324.3689

Monoisotopic Molecular Weight

324.1572885

IUPAC Name

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

Traditional Name

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

CAS Registry Number

111545-48-3

SMILES

CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O

InChI Identifier

InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3

InChI Key

ZZIWIHVMLLHIPS-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: HMDB0035357)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035357)

Source

Endogenous

Endogenous (HMDB: HMDB0035357)

Plant

Plant (HMDB: HMDB0035357)

Animal

Animal (HMDB: HMDB0035357)

Exogenous

Food

Food (HMDB: HMDB0035357)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035357)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035357)

Cellular process

Cell signaling (HMDB: HMDB0035357)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035357)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035357)

Nutrient

Nutrient (HMDB: HMDB0035357)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035357)

Emulsifier (HMDB: HMDB0035357)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 250 °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	3.41 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	-3.4	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	2	ChemAxon
Refractivity	79.71 m³·mol⁻¹	ChemAxon
Polarizability	33.1 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]+	176.042	31661259
DarkChem	[M-H]-	170.078	31661259
DeepCCS	[M+H]+	173.367	30932474
DeepCCS	[M-H]-	171.009	30932474
DeepCCS	[M-2H]-	203.894	30932474
DeepCCS	[M+Na]+	179.46	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumealactone C	CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O	3263.7	Standard polar	33892256
Blumealactone C	CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O	2175.1	Standard non polar	33892256
Blumealactone C	CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O	2556.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumealactone C,1TMS,isomer #1	C=C1C(=O)OC2C(OC(C)=O)C(C)CCCC3(C)OC3C(O[Si](C)(C)C)C12	2394.1	Semi standard non polar	33892256
Blumealactone C,1TBDMS,isomer #1	C=C1C(=O)OC2C(OC(C)=O)C(C)CCCC3(C)OC3C(O[Si](C)(C)C(C)(C)C)C12	2631.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Blumealactone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9031000000-0dc135becce5df7f19de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumealactone C GC-MS (1 TMS) - 70eV, Positive	splash10-009l-9004000000-e62dbc3ec472e032c577	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumealactone C 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 C 10V, Positive-QTOF	splash10-004i-0097000000-bdbcfff25201feb20fe3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 20V, Positive-QTOF	splash10-069r-0192000000-3feec6da3996aaf5c49e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 40V, Positive-QTOF	splash10-056u-9670000000-d88a047f340d521281ef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 10V, Negative-QTOF	splash10-00di-3089000000-126b0d30019c23a437ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 20V, Negative-QTOF	splash10-0ae9-3093000000-e1d8a00de7c151554b8a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 40V, Negative-QTOF	splash10-0a4i-9310000000-dddc13c9d30f02dc2ef4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 10V, Positive-QTOF	splash10-004i-0009000000-f933cd2781eb4911e709	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 20V, Positive-QTOF	splash10-004i-0049000000-b132fbde0320101a92d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 40V, Positive-QTOF	splash10-004i-0149000000-a78bd059f62a4fc947e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 10V, Negative-QTOF	splash10-05fr-7009000000-1ab26ca171ebd7403eba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 20V, Negative-QTOF	splash10-00di-0009000000-60b1651793ac9cc1b2f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumealactone C 40V, Negative-QTOF	splash10-052f-9014000000-cf0b333b9828c64fc38d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB014029

KNApSAcK ID

C00012083

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

14021261

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 C (HMDB0035357)

MOL for HMDB0035357 (Blumealactone C)

3D MOL for HMDB0035357 (Blumealactone C)

3D SDF for HMDB0035357 (Blumealactone C)

3D-SDF for HMDB0035357 (Blumealactone C)

PDB for HMDB0035357 (Blumealactone C)

3D PDB for HMDB0035357 (Blumealactone C)

SMILES for HMDB0035357 (Blumealactone C)

INCHI for HMDB0035357 (Blumealactone C)

Structure for HMDB0035357 (Blumealactone C)

3D Structure for HMDB0035357 (Blumealactone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra