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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:09 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0030012

Secondary Accession Numbers

HMDB30012

Metabolite Identification

Common Name

Scutigeral

Description

Scutigeral belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Scutigeral.

Structure

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


  Mrv0541 02241214362D          

 27 27  0  0  0  0            999 V2000
    1.4846   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
M  END

HMDB0030012
     RDKit          3D
Scutigeral
 59 59  0  0  0  0  0  0  0  0999 V2000
    7.5873    0.8249    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5153    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    2.6701    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    1.1327    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.8325   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.4913   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.5552   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8498    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.3882   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.4611   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.1639   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.2057   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.7938   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.0801   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -2.1610    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.0572    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -2.0920   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -2.1726   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -2.0368   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -2.0734   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -2.1589   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -1.9427    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -1.8926    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.9064    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -1.8137    2.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -1.9643    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.9236    2.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    1.5145    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    0.3362    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    0.0485    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    3.6167    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    2.4722   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    2.7977    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.2697    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    1.0663   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    2.6240   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    3.2774   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    3.0289   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.2210    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.3740    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.0174    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9462   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.1115    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -0.2928   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.9476    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    1.6938   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.5348    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.5208   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.9175    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.3895   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -3.0611   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.5414    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.2669   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -2.0850   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -3.0859   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.0272   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6239   -1.8160    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -1.7682    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.9467    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
M  END


  Mrv0541 02241214362D          

 27 27  0  0  0  0            999 V2000
    1.4846   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030012

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

> <INCHI_KEY>
XQTQSUUULVXJPG-JTCWOHKRSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.4978

> <EXACT_MASS>
372.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.201936638984876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.986469134333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.411477037207225

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5410880899650445

> <JCHEM_PKA_STRONGEST_BASIC>
-6.027498498701244

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
115.47389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030012
     RDKit          3D
Scutigeral
 59 59  0  0  0  0  0  0  0  0999 V2000
    7.5873    0.8249    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5153    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    2.6701    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    1.1327    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.8325   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.4913   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.5552   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8498    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.3882   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.4611   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.1639   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.2057   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.7938   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.0801   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -2.1610    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.0572    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -2.0920   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -2.1726   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -2.0368   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -2.0734   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -2.1589   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -1.9427    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -1.8926    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.9064    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -1.8137    2.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -1.9643    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.9236    2.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    1.5145    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    0.3362    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    0.0485    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    3.6167    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    2.4722   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    2.7977    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.2697    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    1.0663   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    2.6240   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    3.2774   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    3.0289   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.2210    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.3740    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.0174    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9462   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.1115    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -0.2928   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.9476    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    1.6938   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.5348    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.5208   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.9175    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.3895   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -3.0611   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.5414    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.2669   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -2.0850   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -3.0859   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.0272   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6239   -1.8160    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -1.7682    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.9467    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  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       2.771  -0.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.771  -2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.385  -3.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -2.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.001  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.385  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.385   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001   2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001   3.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.231   4.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.617   3.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.617   2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.003   1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.003  -0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.389  -0.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.389  -2.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.003  -3.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.003  -4.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.003  -3.079   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.389  -2.309   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.385   4.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.389   2.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.771  -2.155   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.385  -4.619   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.003  -0.001   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.077  -3.387   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.231  -0.001   0.000  0.00  0.00           O+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   27                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20   19                                                            
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24    3                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0030012
HETATM    1  C1  UNL     1       7.587   0.825   1.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.988   1.515   0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.710   2.670   0.044  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.818   1.133   0.080  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.251   1.832  -1.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.934   2.491  -0.840  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.863   1.555  -0.417  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.902   0.850   0.892  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.806   1.388  -1.186  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.716   0.461  -0.803  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.589   1.164  -0.637  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.664   0.206  -0.258  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.031   0.794  -0.030  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.482  -1.080  -0.085  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.359  -2.161   0.269  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.786  -2.057   0.322  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.525  -2.092  -0.873  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.792  -2.173  -2.168  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.909  -2.037  -0.869  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.654  -2.073  -2.109  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.059  -2.159  -3.202  1.00  0.00           O  
HETATM   22  C21 UNL     1      -6.601  -1.943   0.335  1.00  0.00           C  
HETATM   23  O2  UNL     1      -7.981  -1.893   0.263  1.00  0.00           O  
HETATM   24  C22 UNL     1      -5.896  -1.906   1.503  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.553  -1.814   2.706  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.496  -1.964   1.486  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.863  -1.924   2.703  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.830   1.514   2.639  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.573   0.336   1.557  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.846   0.048   2.126  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.191   3.617   0.209  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.912   2.472  -1.027  1.00  0.00           H  
HETATM   33  H6  UNL     1       8.715   2.798   0.528  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.370   0.270   0.548  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.155   1.066  -1.902  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.958   2.624  -1.459  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.019   3.277  -0.022  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.592   3.029  -1.771  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.073  -0.221   0.763  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.631   1.374   1.551  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.921   1.017   1.425  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.739   1.946  -2.104  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.048  -0.112   0.079  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.573  -0.293  -1.624  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.489   1.948   0.146  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.915   1.694  -1.556  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.422   0.535   0.969  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.763   0.521  -0.793  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.910   1.917   0.021  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.408  -1.390  -0.252  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.050  -3.061  -0.374  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.994  -2.541   1.301  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.031  -1.267  -2.785  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.689  -2.085  -1.948  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.003  -3.086  -2.748  1.00  0.00           H  
HETATM   56  H29 UNL     1      -7.730  -2.027  -2.099  1.00  0.00           H  
HETATM   57  H30 UNL     1      -8.624  -1.816   1.023  1.00  0.00           H  
HETATM   58  H31 UNL     1      -7.558  -1.768   2.719  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.900  -1.947   2.919  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    9    9
CONECT    8   39   40   41
CONECT    9   10   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   14   14
CONECT   13   47   48   49
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   17   26
CONECT   17   18   19
CONECT   18   53   54   55
CONECT   19   20   22   22
CONECT   20   21   21   56
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   26   26
CONECT   25   58
CONECT   26   27
CONECT   27   59
END

HMDB0030012
     RDKit          3D
Scutigeral
 59 59  0  0  0  0  0  0  0  0999 V2000
    7.5873    0.8249    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5153    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    2.6701    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    1.1327    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.8325   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.4913   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.5552   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8498    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.3882   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.4611   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.1639   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.2057   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.7938   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.0801   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -2.1610    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.0572    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -2.0920   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -2.1726   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -2.0368   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -2.0734   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -2.1589   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -1.9427    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -1.8926    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.9064    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -1.8137    2.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -1.9643    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.9236    2.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304    1.5145    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    0.3362    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    0.0485    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    3.6167    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    2.4722   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    2.7977    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.2697    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    1.0663   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    2.6240   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    3.2774   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    3.0289   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.2210    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.3740    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.0174    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9462   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.1115    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -0.2928   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.9476    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    1.6938   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.5348    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.5208   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.9175    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.3895   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -3.0611   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.5414    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.2669   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -2.0850   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -3.0859   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.0272   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6239   -1.8160    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -1.7682    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.9467    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Formyl-3-hydroxyneogrifolin	HMDB
2,3,4-Trihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde	HMDB
Scutigeral	MeSH

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Weight

372.4978

Monoisotopic Molecular Weight

372.230059512

IUPAC Name

2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

Traditional Name

2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

CAS Registry Number

65195-50-8

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

InChI Key

XQTQSUUULVXJPG-JTCWOHKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Benzenetriol
Pyrogallol derivative
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
P-cresol
Phenol
Toluene
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aldehyde
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030012)
Cell membrane (HMDB: HMDB0030012)

Cellular substructure

Extracellular (HMDB: HMDB0030012)
Membrane (HMDB: HMDB0030012)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030012)

Source

Endogenous

Endogenous (HMDB: HMDB0030012)

Plant

Plant (HMDB: HMDB0030012)

Animal

Animal (HMDB: HMDB0030012)

Exogenous

Food

Food (HMDB: HMDB0030012)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030012)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030012)

Cellular process

Cell signaling (HMDB: HMDB0030012)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030012)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030012)

Nutrient

Nutrient (HMDB: HMDB0030012)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030012)

Emulsifier (HMDB: HMDB0030012)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	81 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00038 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	0.0067 g/L	ALOGPS
logP	5.43	ALOGPS
logP	6.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	43.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	191.636	30932474
DeepCCS	[M-H]-	189.278	30932474
DeepCCS	[M-2H]-	223.459	30932474
DeepCCS	[M+Na]+	199.49	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]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scutigeral	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O	4287.7	Standard polar	33892256
Scutigeral	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O	2919.0	Standard non polar	33892256
Scutigeral	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O	2999.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scutigeral,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O)=C1O	2961.0	Semi standard non polar	33892256
Scutigeral,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C)=C1O	2906.3	Semi standard non polar	33892256
Scutigeral,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O)=C1O[Si](C)(C)C	2964.3	Semi standard non polar	33892256
Scutigeral,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	2895.5	Semi standard non polar	33892256
Scutigeral,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2895.5	Semi standard non polar	33892256
Scutigeral,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2903.7	Semi standard non polar	33892256
Scutigeral,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2918.2	Semi standard non polar	33892256
Scutigeral,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	3185.9	Semi standard non polar	33892256
Scutigeral,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	3135.3	Semi standard non polar	33892256
Scutigeral,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	3194.5	Semi standard non polar	33892256
Scutigeral,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3343.4	Semi standard non polar	33892256
Scutigeral,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3362.2	Semi standard non polar	33892256
Scutigeral,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3355.6	Semi standard non polar	33892256
Scutigeral,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3539.3	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 - Scutigeral GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-5987000000-d1b25cf27cc62499f7ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutigeral GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2200190000-ba3614291279f8d2b38a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutigeral 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 - Scutigeral 10V, Positive-QTOF	splash10-00di-0319000000-5e902eb480e350b03512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 20V, Positive-QTOF	splash10-0awc-1912000000-0ceefa66c20cf6741338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 40V, Positive-QTOF	splash10-014l-9851000000-8baf52c3b528c311c4ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 10V, Negative-QTOF	splash10-00di-0009000000-f284b2c736278f0ad47e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 20V, Negative-QTOF	splash10-00di-0009000000-3e283b88b207b83210dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 40V, Negative-QTOF	splash10-0a4l-7977000000-2d8771ab118a64a61224	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 10V, Positive-QTOF	splash10-00di-2529000000-74422bbdd85cec4ebcbf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 20V, Positive-QTOF	splash10-001r-4946000000-d8cea8d4d06254cc129e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 40V, Positive-QTOF	splash10-05ur-5900000000-7a4871bcd46bc13f9f85	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 10V, Negative-QTOF	splash10-00di-0009000000-7821d317d0c3d377d735	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 20V, Negative-QTOF	splash10-00di-0419000000-1348a7a81a0316cd324d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutigeral 40V, Negative-QTOF	splash10-00bi-0493000000-1dd1238d4a90951d06bb	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

FDB001303

KNApSAcK ID

C00023940

Chemspider ID

4476250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317377

PDB ID

Not Available

ChEBI ID

174956

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812971

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 Scutigeral (HMDB0030012)

MOL for HMDB0030012 (Scutigeral)

3D MOL for HMDB0030012 (Scutigeral)

3D SDF for HMDB0030012 (Scutigeral)

3D-SDF for HMDB0030012 (Scutigeral)

PDB for HMDB0030012 (Scutigeral)

3D PDB for HMDB0030012 (Scutigeral)

SMILES for HMDB0030012 (Scutigeral)

INCHI for HMDB0030012 (Scutigeral)

Structure for HMDB0030012 (Scutigeral)

3D Structure for HMDB0030012 (Scutigeral)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra