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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:52 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033543

Secondary Accession Numbers

HMDB33543

Metabolite Identification

Common Name

Assafoetidin

Description

Assafoetidin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Assafoetidin.

Structure

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


  Mrv0541 05061307112D          

 28 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0033543
     RDKit          3D
Assafoetidin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2037    2.4345    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.9618    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.3228    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.0826    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.0913   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.8553   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.3188   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    1.3269   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.0683   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.7594   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.5536   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.4128   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.5525   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -0.2828    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   -0.1540    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -1.0086    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891   -1.9722    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -2.7569    2.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -2.0636    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.2599    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -1.3898    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.1522   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.8809    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.3912   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.7722    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -1.9000    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -0.9698   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    0.3470    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    2.8492    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    2.9349   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    2.6126    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.6998    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    2.1445    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.0488   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.4897   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    3.7314   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8266   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    3.4428    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.9911   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.0190   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.6510   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.0938   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    1.3242   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.6167    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -0.9503    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -2.1642    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.8043    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.2586    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.1976   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -2.0480   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.9806   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.4691   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.7792   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.6647    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -0.8868   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -1.5365    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    1.0542    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1405    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 21 11  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END


  Mrv0541 05061307112D          

 28 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033543

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-

> <INCHI_KEY>
FDKWXRYTMNZMOF-SSZFMOIBSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16972872840269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.671676562666667

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.398183663799696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749900731590711

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
113.15359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033543
     RDKit          3D
Assafoetidin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2037    2.4345    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.9618    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.3228    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.0826    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.0913   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.8553   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.3188   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    1.3269   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.0683   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.7594   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.5536   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.4128   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.5525   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -0.2828    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   -0.1540    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -1.0086    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891   -1.9722    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -2.7569    2.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -2.0636    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.2599    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -1.3898    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.1522   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.8809    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.3912   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.7722    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -1.9000    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -0.9698   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    0.3470    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    2.8492    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    2.9349   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    2.6126    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.6998    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    2.1445    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.0488   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.4897   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    3.7314   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8266   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    3.4428    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.9911   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.0190   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.6510   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.0938   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    1.3242   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.6167    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -0.9503    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -2.1642    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.8043    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.2586    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.1976   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -2.0480   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.9806   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.4691   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.7792   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.6647    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -0.8868   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -1.5365    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    1.0542    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1405    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 21 11  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  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      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.808   2.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.818   1.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   10   16                                                       
CONECT    6   11   17                                                       
CONECT    7    9   18                                                       
CONECT    8   12   18                                                       
CONECT    9    7   19                                                       
CONECT   10    5   20                                                       
CONECT   11    6   22                                                       
CONECT   12    8   23                                                       
CONECT   13   14   16                                                       
CONECT   14   13   27                                                       
CONECT   15   19   21                                                       
CONECT   16    1    5   13                                                  
CONECT   17    2    6   20                                                  
CONECT   18    7    8   21                                                  
CONECT   19    9   15   27                                                  
CONECT   20   10   17   24                                                  
CONECT   21   15   18   28                                                  
CONECT   22   11   24   25                                                  
CONECT   23   12   26   28                                                  
CONECT   24    3    4   20   22                                             
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   14   19                                                       
CONECT   28   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033543
HETATM    1  C1  UNL     1      -4.204   2.435   0.840  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.271   0.962   0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.143   0.323   0.227  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.870   1.083   0.244  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.156   1.091  -1.092  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.104   1.855  -1.035  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.104   3.319  -0.662  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.294   1.327  -1.301  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.554  -0.068  -1.687  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.385  -0.759  -0.821  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.698  -0.554  -0.510  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.509   0.413  -1.044  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.828   0.553  -0.667  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.395  -0.283   0.271  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.721  -0.154   0.659  1.00  0.00           C  
HETATM   16  C15 UNL     1       8.241  -1.009   1.596  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.389  -1.972   2.111  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.877  -2.757   2.975  1.00  0.00           O  
HETATM   19  O3  UNL     1       6.150  -2.064   1.723  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.612  -1.260   0.823  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.306  -1.390   0.444  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.153  -1.152  -0.103  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.057  -1.881   0.647  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.057  -1.391  -1.593  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.469  -1.772   0.338  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.555  -1.900   1.703  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.646  -0.970  -0.167  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.616   0.347   0.544  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.184   2.849   1.064  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.830   2.935  -0.065  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.579   2.613   1.751  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.196   0.700   1.054  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.048   2.144   0.502  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.957   0.049  -1.338  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.798   1.490  -1.901  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.841   3.731  -1.034  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.950   3.827  -1.163  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.242   3.443   0.434  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.180   1.991  -1.226  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.112   0.019  -2.699  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.659  -0.651  -1.907  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.158   1.094  -1.797  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.477   1.324  -1.092  1.00  0.00           H  
HETATM   44  H16 UNL     1       8.305   0.617   0.211  1.00  0.00           H  
HETATM   45  H17 UNL     1       9.270  -0.950   1.933  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.691  -2.164   0.883  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.436  -2.804   1.152  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.619  -1.259   1.460  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.245  -2.198  -0.062  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.883  -2.048  -1.979  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.134  -1.981  -1.797  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.137  -0.469  -2.193  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.529  -2.779  -0.117  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.131  -2.665   1.972  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.665  -0.887  -1.266  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.561  -1.536   0.145  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.351   1.054   0.086  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.891   0.141   1.616  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   22
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8    8
CONECT    7   36   37   38
CONECT    8    9   39
CONECT    9   10   40   41
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   20
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   21
CONECT   21   46
CONECT   22   23   24   25
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   55   56
CONECT   28   57   58
END

HMDB0033543
     RDKit          3D
Assafoetidin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2037    2.4345    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.9618    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.3228    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.0826    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.0913   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.8553   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.3188   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    1.3269   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.0683   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.7594   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.5536   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.4128   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.5525   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -0.2828    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   -0.1540    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -1.0086    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891   -1.9722    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -2.7569    2.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -2.0636    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.2599    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -1.3898    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.1522   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.8809    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.3912   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.7722    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -1.9000    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -0.9698   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    0.3470    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    2.8492    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    2.9349   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    2.6126    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.6998    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    2.1445    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.0488   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.4897   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    3.7314   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8266   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    3.4428    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.9911   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.0190   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.6510   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.0938   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    1.3242   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.6167    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -0.9503    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -2.1642    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.8043    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.2586    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.1976   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -2.0480   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.9806   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.4691   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.7792   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.6647    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -0.8868   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -1.5365    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    1.0542    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.1405    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 21 11  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Weight

382.4926

Monoisotopic Molecular Weight

382.214409448

IUPAC Name

7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

115361-83-6

SMILES

C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-

InChI Key

FDKWXRYTMNZMOF-SSZFMOIBSA-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

Substituents

Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033543)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033543)

Source

Endogenous

Endogenous (HMDB: HMDB0033543)

Plant

Plant (HMDB: HMDB0033543)

Animal

Animal (HMDB: HMDB0033543)

Exogenous

Food

Food (HMDB: HMDB0033543)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033543)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033543)

Cellular process

Cell signaling (HMDB: HMDB0033543)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033543)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033543)

Nutrient

Nutrient (HMDB: HMDB0033543)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.04 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.31	ALOGPS
logP	4.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.15 m³·mol⁻¹	ChemAxon
Polarizability	43.17 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.32	31661259
DarkChem	[M-H]-	188.718	31661259
DeepCCS	[M+H]+	203.619	30932474
DeepCCS	[M-H]-	201.261	30932474
DeepCCS	[M-2H]-	235.004	30932474
DeepCCS	[M+Na]+	210.791	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.6	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Assafoetidin	C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3883.6	Standard polar	33892256
Assafoetidin	C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3200.0	Standard non polar	33892256
Assafoetidin	C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3511.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Assafoetidin,1TMS,isomer #1	CC1=C(CC/C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)C(O[Si](C)(C)C)CC1	3289.3	Semi standard non polar	33892256
Assafoetidin,1TBDMS,isomer #1	CC1=C(CC/C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC1	3491.2	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 - Assafoetidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbj-3469000000-6b2abdb2db5207d06f1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Assafoetidin GC-MS (1 TMS) - 70eV, Positive	splash10-024u-5291500000-e1d14188cbf33c44d5ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Assafoetidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Assafoetidin 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 - Assafoetidin 10V, Positive-QTOF	splash10-0159-0319000000-aafaa2d30c1c10d729ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 20V, Positive-QTOF	splash10-0wvi-1986000000-61b97e266123bb2ca4ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 40V, Positive-QTOF	splash10-02tl-5902000000-66a09c874efad81dd4d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 10V, Negative-QTOF	splash10-01q9-0209000000-d52d9c8da0d3d16fdb2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 20V, Negative-QTOF	splash10-03di-0903000000-2beb6e8221dd6dad7c83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 40V, Negative-QTOF	splash10-014i-1900000000-481c17e56e211870c07e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 10V, Negative-QTOF	splash10-01q9-0609000000-f4acb07828f2fbe5a4e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 20V, Negative-QTOF	splash10-03di-1819000000-eb169e10a2d7eaaf8e29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 40V, Negative-QTOF	splash10-0159-0900000000-9eaeebdd9e7d9912eeed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 10V, Positive-QTOF	splash10-001i-0239000000-984bfa198949fbcd0589	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 20V, Positive-QTOF	splash10-03xs-1945000000-664c2d71e51675b5ff87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assafoetidin 40V, Positive-QTOF	splash10-03di-2910000000-215d1cb3ff859d580e7d	2021-09-22	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

FDB011605

KNApSAcK ID

C00019794

Chemspider ID

35013630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751454

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836591

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 Assafoetidin (HMDB0033543)

MOL for HMDB0033543 (Assafoetidin)

3D MOL for HMDB0033543 (Assafoetidin)

3D SDF for HMDB0033543 (Assafoetidin)

3D-SDF for HMDB0033543 (Assafoetidin)

PDB for HMDB0033543 (Assafoetidin)

3D PDB for HMDB0033543 (Assafoetidin)

SMILES for HMDB0033543 (Assafoetidin)

INCHI for HMDB0033543 (Assafoetidin)

Structure for HMDB0033543 (Assafoetidin)

3D Structure for HMDB0033543 (Assafoetidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra