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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:03:59 UTC

Update Date

2021-09-23 03:03:59 UTC

HMDB ID

HMDB0301853

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Verbenalin

Description

Verbenalin, also known as cornin (glycoside) or cornin iridoid, is a member of the class of compounds known as iridoid o-glycosides. Iridoid o-glycosides are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Thus, verbenalin is considered to be an isoprenoid lipid molecule. Verbenalin is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbenalin is a bitter tasting compound found in common verbena, which makes verbenalin a potential biomarker for the consumption of this food product. Verbenalin is a chemical compound, classified as an iridoid glucoside, that is found in Verbena officinalis. It is one of the sleep-promoting (soporific) components in Verbena officinalis .

Structure

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

  Mrv0541 02241220502D          

 27 29  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
 15  2  1  1  0  0  0
  6 15  1  0  0  0  0
  7 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0301853
     RDKit          3D
Verbenalin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7142    2.3464   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5266    1.6043    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    2.2361    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    3.4569    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.5474    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    2.2786    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    1.6575    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.6580    0.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133    0.1847    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.2217    0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998   -1.0939    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.2315   -0.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701   -2.6317   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -2.8642   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -0.2698   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9260   -0.2439   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.1109   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0394    1.8544    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9692    0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6956    2.2100    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.4200    0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3730   -1.3566   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335   -2.7059    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.5823   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -0.2494   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    0.3278   -1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    0.1398    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6625    2.9129   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.1149    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    1.7228    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    3.3386    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.0118   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    0.6410   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.2145   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.6545    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4142   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -2.8312   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.6524    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.1526   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.5670   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    1.3011    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    2.2686    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.9834    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.9165   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.6548    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -3.2441   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -3.2803    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.9275   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.2774   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.4359    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  6
 10 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  6
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  1
M  END

  Mrv0541 02241220502D          

 27 29  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
 15  2  1  1  0  0  0
  6 15  1  0  0  0  0
  7 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301853

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

> <INCHI_KEY>
HLXRWTJXGMHOFN-XJSNKYLASA-N

> <FORMULA>
C17H24O10

> <MOLECULAR_WEIGHT>
388.3665

> <EXACT_MASS>
388.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.696018633251896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.4516312106666671

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211281890102459

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.230537109301219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601559898

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
86.54920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cornin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301853
     RDKit          3D
Verbenalin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7142    2.3464   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5266    1.6043    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    2.2361    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    3.4569    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.5474    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    2.2786    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    1.6575    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.6580    0.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133    0.1847    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.2217    0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998   -1.0939    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.2315   -0.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701   -2.6317   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -2.8642   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -0.2698   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9260   -0.2439   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.1109   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0394    1.8544    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9692    0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6956    2.2100    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.4200    0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3730   -1.3566   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335   -2.7059    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.5823   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -0.2494   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    0.3278   -1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    0.1398    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6625    2.9129   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.1149    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    1.7228    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    3.3386    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.0118   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    0.6410   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.2145   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.6545    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4142   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -2.8312   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.6524    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.1526   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.5670   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    1.3011    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    2.2686    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.9834    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.9165   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.6548    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -3.2441   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -3.2803    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.9275   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.2774   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.4359    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  6
 10 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  6
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  1
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  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.590  -5.153   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.259   4.857   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.925   7.167   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10    2    6                                                  
CONECT   16    7   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0301853
HETATM    1  C1  UNL     1      -6.714   2.346  -0.017  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.527   1.604   0.174  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.405   2.236   0.684  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.512   3.457   0.951  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.122   1.547   0.919  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.144   2.279   1.415  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.932   1.658   1.647  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.465   0.658   0.764  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.713   0.185   1.270  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.780   0.222   0.399  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.200  -1.094   0.207  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.165  -1.231  -0.760  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.770  -2.632  -0.578  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.762  -2.864  -1.517  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.293  -0.270  -0.680  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.926  -0.244  -1.945  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.921   1.111  -0.262  1.00  0.00           C  
HETATM   18  O8  UNL     1       5.039   1.854   0.046  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.974   0.969   0.933  1.00  0.00           C  
HETATM   20  O9  UNL     1       2.696   2.210   1.426  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.559  -0.420   0.749  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.373  -1.357  -0.399  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.833  -2.706   0.020  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.762  -1.582  -0.932  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.384  -0.249  -0.757  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.063   0.328  -1.551  1.00  0.00           O  
HETATM   27  C17 UNL     1      -2.937   0.140   0.626  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.662   2.913  -0.992  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.789   3.115   0.802  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.616   1.723   0.024  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.270   3.339   1.641  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.413   1.012  -0.285  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.475   0.641  -0.580  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.740  -1.214  -1.782  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.262  -2.655   0.423  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.013  -3.414  -0.671  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.424  -2.831  -2.438  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.070  -0.652   0.020  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.817   0.153  -1.891  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.319   1.567  -1.098  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.858   1.301   0.202  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.498   0.301   1.649  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.990   2.269   2.363  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.444  -0.983   1.697  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.785  -0.916  -1.232  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.004  -2.655   0.723  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.567  -3.244  -0.918  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.713  -3.280   0.434  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.770  -1.928  -1.981  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.292  -2.277  -0.247  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.650  -0.436   1.307  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   27
CONECT    6    7   31
CONECT    7    8
CONECT    8    9   21   32
CONECT    9   10
CONECT   10   11   19   33
CONECT   11   12
CONECT   12   13   15   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   42
CONECT   20   43
CONECT   21   22   27   44
CONECT   22   23   24   45
CONECT   23   46   47   48
CONECT   24   25   49   50
CONECT   25   26   26   27
CONECT   27   51
END

HMDB0301853
     RDKit          3D
Verbenalin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7142    2.3464   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5266    1.6043    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    2.2361    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    3.4569    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.5474    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    2.2786    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    1.6575    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.6580    0.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133    0.1847    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.2217    0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998   -1.0939    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.2315   -0.7602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701   -2.6317   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -2.8642   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -0.2698   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9260   -0.2439   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.1109   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0394    1.8544    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9692    0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6956    2.2100    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.4200    0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3730   -1.3566   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335   -2.7059    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.5823   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -0.2494   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    0.3278   -1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    0.1398    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6625    2.9129   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    3.1149    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    1.7228    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    3.3386    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.0118   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    0.6410   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.2145   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.6545    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4142   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -2.8312   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.6524    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.1526   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.5670   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    1.3011    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    2.2686    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.9834    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.9165   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.6548    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -3.2441   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -3.2803    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.9275   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.2774   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.4359    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  6
 10 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  6
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cornin (glycoside)	Kegg
Methyl (1S,4as,7S,7ar)-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator
Cornin iridoid	MeSH

Chemical Formula

C₁₇H₂₄O₁₀

Average Molecular Weight

388.3665

Monoisotopic Molecular Weight

388.136946988

IUPAC Name

methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

cornin

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12

InChI Identifier

InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

InChI Key

HLXRWTJXGMHOFN-XJSNKYLASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

terpene glycoside (CHEBI:9954 )
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (C09802 )
Iridoids (C09802 )
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (LMPR0102070016 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0301853)

Food

Herb and spice

Herb

Common verbena (FooDB: FOOD00196)

Process

Not Available

Role

Industrial application

Abortifacient (HMDB: HMDB0301853)
Central nervous system stimulant (HMDB: HMDB0301853)

Biological role

Cathartic (HMDB: HMDB0301853)
Coagulant (HMDB: HMDB0301853)
Parasympathicomimetic (HMDB: HMDB0301853)
Purgative (HMDB: HMDB0301853)
Utero tonic (HMDB: HMDB0301853)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.93	ALOGPS
logP	-1.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	188.642	32859911
AllCCS	[M+H-H2O]+	186.088	32859911
AllCCS	[M+Na]+	191.666	32859911
AllCCS	[M+NH4]+	190.994	32859911
AllCCS	[M-H]-	188.465	32859911
AllCCS	[M+Na-2H]-	188.432	32859911
AllCCS	[M+HCOO]-	188.537	32859911
DeepCCS	[M-2H]-	227.534	30932474
DeepCCS	[M+Na]+	201.71	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verbenalin,5TMS,isomer #1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]2C1=C(O[Si](C)(C)C)C[C@@H]2C	2890.3	Semi standard non polar	33892256
Verbenalin,5TMS,isomer #1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]2C1=C(O[Si](C)(C)C)C[C@@H]2C	3089.4	Standard non polar	33892256
Verbenalin,5TMS,isomer #1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]2C1=C(O[Si](C)(C)C)C[C@@H]2C	3329.7	Standard polar	33892256
Verbenalin,5TMS,isomer #2	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)[C@H]12	2836.5	Semi standard non polar	33892256
Verbenalin,5TMS,isomer #2	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)[C@H]12	2913.7	Standard non polar	33892256
Verbenalin,5TMS,isomer #2	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)[C@H]12	3340.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 10V, Positive-QTOF	splash10-01t9-0896000000-437cd88fa73a5c4d7b90	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 20V, Positive-QTOF	splash10-06vj-0951000000-1242e64dbb52b6178f09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 40V, Positive-QTOF	splash10-00kb-3920000000-da78294fdb00d24514e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 10V, Negative-QTOF	splash10-004r-1589000000-d3de7f2ed7d905736e35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 20V, Negative-QTOF	splash10-004i-2963000000-a5eb145f50523b35dd20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 40V, Negative-QTOF	splash10-0036-8920000000-cae9774ae18e15ccbe46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 10V, Positive-QTOF	splash10-004r-0197000000-08dc874beea6d15b7630	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 20V, Positive-QTOF	splash10-0a4l-0982000000-cccb82751b52776fa64a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 40V, Positive-QTOF	splash10-05r0-7792000000-390fc7ee43f9dc8ee78d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 10V, Negative-QTOF	splash10-000i-0379000000-9c71e3d58bd848370ba7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 20V, Negative-QTOF	splash10-05ot-2944000000-ed555a3f148b5df753ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbenalin 40V, Negative-QTOF	splash10-0a4m-9631000000-3f8cf1006bc884d2333e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1539541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Verbenalin (HMDB0301853)

MOL for HMDB0301853 (Verbenalin)

3D MOL for HMDB0301853 (Verbenalin)

3D SDF for HMDB0301853 (Verbenalin)

3D-SDF for HMDB0301853 (Verbenalin)

PDB for HMDB0301853 (Verbenalin)

3D PDB for HMDB0301853 (Verbenalin)

SMILES for HMDB0301853 (Verbenalin)

INCHI for HMDB0301853 (Verbenalin)

Structure for HMDB0301853 (Verbenalin)

3D Structure for HMDB0301853 (Verbenalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra