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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:46 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038694

Secondary Accession Numbers

HMDB38694

Metabolite Identification

Common Name

Crispane

Description

Crispane is found in herbs and spices. Crispane is isolated from Lasianthaea fruticosa and parsley Petroselinum crispum [DFC] (Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.).

Structure

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

HMDB0038694
     RDKit          3D
Crispane
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.4636   -0.1662    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.4916    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.8230   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.5016   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.6179   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9978   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.0567   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.0729   -0.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3634   -1.5595   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9273   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -3.3430   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.8607   -0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3844   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.5080   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -0.5087   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    0.8747   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.3831   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.2096    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3601    0.6028    0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2581    1.9822    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.3236    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.9990    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.7792    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.7681    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.8857    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.5525    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.7042    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.1128   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.2368   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.5784   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.3212   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.2961   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.4873   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -3.7897    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -3.9829   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -0.7416   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8990   -2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.6934   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.0061   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.3039    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.4631    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.8038   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.5356   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    0.9129   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    2.0572   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    2.0425    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.1961    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.2180   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7591    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.0030    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.0950    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.3338    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.3000    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.4981    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.1253    2.6460 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 19  8  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  6
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv0541 02241222502D          

 24 25  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -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  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038694

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1

> <INCHI_KEY>
NXPBEWQMSGGADR-XUDYDAPFSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59034538597753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.001596525333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.35537522569549

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5181588762807925

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
94.2403

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4aS,8aS)-1-hydroxy-1-isopropyl-4,4a-dimethyl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038694
     RDKit          3D
Crispane
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.4636   -0.1662    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.4916    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.8230   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.5016   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.6179   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9978   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.0567   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.0729   -0.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3634   -1.5595   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9273   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -3.3430   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.8607   -0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3844   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.5080   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -0.5087   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    0.8747   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.3831   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.2096    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3601    0.6028    0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2581    1.9822    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.3236    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.9990    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.7792    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.7681    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.8857    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.5525    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.7042    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.1128   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.2368   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.5784   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.3212   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.2961   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.4873   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -3.7897    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -3.9829   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -0.7416   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8990   -2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.6934   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.0061   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.3039    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.4631    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.8038   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.5356   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    0.9129   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    2.0572   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    2.0425    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.1961    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.2180   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7591    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.0030    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.0950    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.3338    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.3000    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.4981    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.1253    2.6460 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 19  8  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  6
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.390  -4.440   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.405  -4.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    6   19   24                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11    1   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0038694
HETATM    1  C1  UNL     1       4.464  -0.166   1.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.053   0.492   0.272  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.321   0.823  -0.758  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.053   1.502  -1.900  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.919   0.618  -0.897  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.371   0.998  -1.995  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.000   0.057  -0.020  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.642  -0.073  -0.343  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.363  -1.560  -0.438  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.876  -1.927  -0.699  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.262  -3.343  -0.814  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.887  -0.861  -0.882  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.780  -0.384  -2.304  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.263  -1.508  -0.670  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.275  -0.509  -0.220  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.974   0.875  -0.751  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.626   1.383  -0.259  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.774   0.210   0.156  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.360   0.603   0.519  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.258   1.982   0.337  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.082   0.324   1.977  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.114   0.999   2.871  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.273   0.779   2.435  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.275  -0.768   1.951  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.669  -0.886   1.244  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.132   0.553   2.215  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.136   0.704   0.287  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.102   1.113  -1.941  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.526   1.237  -2.834  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.077   2.578  -1.705  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.440   0.321  -1.385  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.124  -2.296  -0.303  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.145  -3.487  -1.491  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.589  -3.790   0.166  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.458  -3.983  -1.240  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.695  -0.742  -2.862  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.953  -0.899  -2.877  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.680   0.693  -2.422  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.542  -2.006  -1.609  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.167  -2.304   0.122  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.370  -0.463   0.896  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.256  -0.804  -0.668  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.803   1.536  -0.359  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.081   0.913  -1.838  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.134   2.057  -0.983  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.860   2.043   0.629  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.266  -0.196   1.090  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.034   2.218  -0.582  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.185  -0.759   2.189  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.377   2.003   2.532  1.00  0.00           H  
HETATM   51  H28 UNL     1      -0.639   1.095   3.870  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.005   0.334   3.040  1.00  0.00           H  
HETATM   53  H30 UNL     1       1.137   1.300   3.433  1.00  0.00           H  
HETATM   54  H31 UNL     1       1.734   1.498   1.744  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.889  -0.125   2.646  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   27
CONECT    3    4    5
CONECT    4   28   29   30
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   19   31
CONECT    9   10   10   32
CONECT   10   11   12
CONECT   11   33   34   35
CONECT   12   13   14   18
CONECT   13   36   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   20   21
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50   51   52
CONECT   23   53   54   55
END

HMDB0038694
     RDKit          3D
Crispane
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.4636   -0.1662    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.4916    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.8230   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.5016   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.6179   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9978   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.0567   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.0729   -0.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3634   -1.5595   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9273   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -3.3430   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.8607   -0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3844   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.5080   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -0.5087   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    0.8747   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.3831   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.2096    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3601    0.6028    0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2581    1.9822    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.3236    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.9990    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.7792    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.7681    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.8857    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.5525    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.7042    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.1128   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.2368   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.5784   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.3212   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.2961   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.4873   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -3.7897    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -3.9829   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -0.7416   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8990   -2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.6934   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.0061   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.3039    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.4631    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.8038   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    1.5356   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    0.9129   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    2.0572   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    2.0425    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.1961    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.2180   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.7591    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.0030    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.0950    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.3338    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.3000    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.4981    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -0.1253    2.6460 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 19  8  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  6
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lasidiol angelate	HMDB
(1S,2S,4AS,8as)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

(1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1S,2S,4aS,8aS)-1-hydroxy-1-isopropyl-4,4a-dimethyl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

79803-28-4

SMILES

C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C

InChI Identifier

InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1

InChI Key

NXPBEWQMSGGADR-XUDYDAPFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
P-menthane monoterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038694)
Cell membrane (HMDB: HMDB0038694)

Cellular substructure

Extracellular (HMDB: HMDB0038694)
Membrane (HMDB: HMDB0038694)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038694)

Source

Endogenous

Endogenous (HMDB: HMDB0038694)

Plant

Plant (HMDB: HMDB0038694)

Animal

Animal (HMDB: HMDB0038694)

Exogenous

Food

Food (HMDB: HMDB0038694)

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038694)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038694)

Cellular process

Cell signaling (HMDB: HMDB0038694)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038694)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038694)

Nutrient

Nutrient (HMDB: HMDB0038694)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038694)

Emulsifier (HMDB: HMDB0038694)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.51 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	0.027 g/L	ALOGPS
logP	5.11	ALOGPS
logP	5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.24 m³·mol⁻¹	ChemAxon
Polarizability	37.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	179.469	31661259
DarkChem	[M-H]-	171.862	31661259
DeepCCS	[M+H]+	193.014	30932474
DeepCCS	[M-H]-	190.656	30932474
DeepCCS	[M-2H]-	223.798	30932474
DeepCCS	[M+Na]+	199.976	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crispane	C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C	2957.8	Standard polar	33892256
Crispane	C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C	2164.6	Standard non polar	33892256
Crispane	C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C	2125.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crispane,1TMS,isomer #1	C/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@@H]2[C@@]1(O[Si](C)(C)C)C(C)C	2279.1	Semi standard non polar	33892256
Crispane,1TBDMS,isomer #1	C/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@@H]2[C@@]1(O[Si](C)(C)C(C)(C)C)C(C)C	2528.7	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 - Crispane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apl-9661000000-40798404c21d20d6c988	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crispane GC-MS (1 TMS) - 70eV, Positive	splash10-003i-9223000000-cbc19ddf0aa671e2e368	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crispane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crispane 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 - Crispane 10V, Positive-QTOF	splash10-00di-4069000000-086da4dc42f6dfa48abc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 20V, Positive-QTOF	splash10-05cr-9341000000-ad40b508cb017475ad4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 40V, Positive-QTOF	splash10-0udi-9300000000-0ee2672415ed82dd8444	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 10V, Negative-QTOF	splash10-014i-2019000000-e083695596a980227af4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 20V, Negative-QTOF	splash10-014j-9276000000-134891071ed41a12727c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 40V, Negative-QTOF	splash10-052b-9320000000-df24fb905c0d22cf11d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 10V, Positive-QTOF	splash10-00di-0069000000-dd3af3f1297a91da5f87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 20V, Positive-QTOF	splash10-0aba-9220000000-a000e9bcb045081e5577	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 40V, Positive-QTOF	splash10-0a4m-9100000000-c2e115c8e3326772edc9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 10V, Negative-QTOF	splash10-014i-1029000000-639bcfdbab273bfa3250	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 20V, Negative-QTOF	splash10-00kb-9071000000-56446b88a10ea7a11c0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crispane 40V, Negative-QTOF	splash10-05i0-2390000000-43b28025e17d012b9d5a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018099

KNApSAcK ID

C00031523

Chemspider ID

30777287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752434

PDB ID

Not Available

ChEBI ID

175103

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Appendino G, Jakupovic J, Bossio E: Structural revision of the parsley sesquiterpenes crispanone and crispane. Phytochemistry. 1998 Nov 20;49(6):1719-1722. [PubMed:11711088 ]
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 Crispane (HMDB0038694)

MOL for HMDB0038694 (Crispane)

3D MOL for HMDB0038694 (Crispane)

3D SDF for HMDB0038694 (Crispane)

3D-SDF for HMDB0038694 (Crispane)

PDB for HMDB0038694 (Crispane)

3D PDB for HMDB0038694 (Crispane)

SMILES for HMDB0038694 (Crispane)

INCHI for HMDB0038694 (Crispane)

Structure for HMDB0038694 (Crispane)

3D Structure for HMDB0038694 (Crispane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra