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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:52:51 UTC

Update Date

2021-09-23 03:52:51 UTC

HMDB ID

HMDB0301945

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hastatoside

Description

Hastatoside 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. Hastatoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hastatoside can be found in common verbena, which makes hastatoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221002D          

 28 30  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
  6 28  1  0  0  0  0
M  END

HMDB0301945
     RDKit          3D
Hastatoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.8264    4.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.0509    3.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    1.1040    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.8443    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.2935    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4695    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.2054    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7827   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.0535    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6453   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -0.9334    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6665    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.7794    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -0.4757    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.6409   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.5016   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    1.2843   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.1633   -2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.1264   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.4878   -2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -0.1097   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0324   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.4833   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.7125   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.4224   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -0.7797   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.3757   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7158   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.1908    4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    2.2462    4.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    2.6584    3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.5074    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -1.7115   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.6219   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.4659   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.8486    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -0.0827    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -0.8958    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    1.3808    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    1.3364   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.8234   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    3.0359   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.5428   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.3540   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.7324   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.8698   -3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -2.9255   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -2.6538   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.0319   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.5794   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.1600   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.9551   -1.3219 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 28  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 28 52  1  0
M  END


  Mrv0541 02241221002D          

 28 30  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301945

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3

> <INCHI_KEY>
PRZVXHGUJJPSME-UHFFFAOYSA-N

> <FORMULA>
C17H24O11

> <MOLECULAR_WEIGHT>
404.3659

> <EXACT_MASS>
404.13186161

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46801229489974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.9379771826666672

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330320726633815

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.646672450084402

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760198322

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
87.5884

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301945
     RDKit          3D
Hastatoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.8264    4.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.0509    3.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    1.1040    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.8443    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.2935    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4695    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.2054    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7827   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.0535    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6453   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -0.9334    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6665    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.7794    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -0.4757    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.6409   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.5016   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    1.2843   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.1633   -2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.1264   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.4878   -2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -0.1097   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0324   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.4833   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.7125   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.4224   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -0.7797   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.3757   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7158   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.1908    4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    2.2462    4.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    2.6584    3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.5074    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -1.7115   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.6219   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.4659   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.8486    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -0.0827    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -0.8958    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    1.3808    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    1.3364   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.8234   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    3.0359   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.5428   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.3540   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.7324   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.8698   -3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -2.9255   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -2.6538   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.0319   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.5794   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.1600   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.9551   -1.3219 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 28  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 28 52  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      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.197  -5.153   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   4.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.865   0.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.198   6.397   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530   4.857   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.036  -3.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11   28                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0301945
HETATM    1  C1  UNL     1       4.606   1.826   4.104  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.673   1.051   3.379  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.676   1.104   1.999  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.514   1.844   1.435  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.702   0.293   1.245  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.841  -0.469   1.880  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.954  -1.205   1.120  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.502  -0.783  -0.149  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.651  -0.053   0.021  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.782  -0.645  -0.509  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.660  -0.933   0.473  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.970  -0.667   0.287  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.797  -0.779   1.563  1.00  0.00           C  
HETATM   14  O6  UNL     1      -6.110  -0.476   1.198  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.315   0.641  -0.342  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.354   0.502  -1.282  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.135   1.284  -1.053  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.606   2.163  -2.006  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.374   0.126  -1.656  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.471   0.488  -2.610  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.563  -0.110  -0.959  1.00  0.00           C  
HETATM   22  C13 UNL     1       2.133  -1.032  -2.032  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.958  -2.483  -1.664  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.615  -0.713  -2.106  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.917  -0.422  -0.679  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.914  -0.780  -0.086  1.00  0.00           O  
HETATM   27  C17 UNL     1       2.737   0.376  -0.203  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.071   1.716  -0.531  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.471   1.191   4.325  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.121   2.246   4.999  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.981   2.658   3.443  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.843  -0.507   2.977  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.214  -1.711  -0.698  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.442  -1.622  -0.966  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.384  -1.466  -0.390  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.825  -1.849   1.914  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.467  -0.083   2.346  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.334  -0.896   0.330  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.663   1.381   0.408  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.353   1.336  -1.817  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.471   1.823  -0.340  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.795   3.036  -1.612  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.156  -0.543  -2.117  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.022   1.354  -2.469  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.107   0.732  -1.520  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.673  -0.870  -3.013  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.054  -2.926  -2.132  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.018  -2.654  -0.572  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.822  -3.032  -2.105  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.188  -1.579  -2.486  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.748   0.160  -2.760  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.520   1.955  -1.322  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   27
CONECT    6    7   32
CONECT    7    8
CONECT    8    9   21   33
CONECT    9   10
CONECT   10   11   19   34
CONECT   11   12
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   43
CONECT   20   44
CONECT   21   22   27   45
CONECT   22   23   24   46
CONECT   23   47   48   49
CONECT   24   25   50   51
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   52
END

HMDB0301945
     RDKit          3D
Hastatoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.8264    4.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.0509    3.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    1.1040    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.8443    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.2935    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4695    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.2054    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7827   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.0535    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6453   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -0.9334    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6665    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.7794    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -0.4757    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.6409   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.5016   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    1.2843   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.1633   -2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.1264   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.4878   -2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -0.1097   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0324   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.4833   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.7125   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.4224   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -0.7797   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.3757   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7158   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.1908    4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    2.2462    4.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    2.6584    3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.5074    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -1.7115   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.6219   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.4659   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.8486    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -0.0827    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -0.8958    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    1.3808    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    1.3364   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.8234   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    3.0359   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.5428   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.3540   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.7324   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.8698   -3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -2.9255   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -2.6538   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -3.0319   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.5794   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.1600   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.9551   -1.3219 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 28  1  0
 27  5  1  0
 19 10  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₁₁

Average Molecular Weight

404.3659

Monoisotopic Molecular Weight

404.13186161

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O

InChI Identifier

InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3

InChI Key

PRZVXHGUJJPSME-UHFFFAOYSA-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
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Methyl ester
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common verbena (FooDB: FOOD00196)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

analgesic (HMDB: HMDB0301945)

Biological role

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	-1.2	ALOGPS
logP	-1.9	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.59 m³·mol⁻¹	ChemAxon
Polarizability	38.47 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]+	190.844	32859911
AllCCS	[M+H-H2O]+	188.391	32859911
AllCCS	[M+Na]+	193.743	32859911
AllCCS	[M+NH4]+	193.099	32859911
AllCCS	[M-H]-	191.34	32859911
AllCCS	[M+Na-2H]-	191.228	32859911
AllCCS	[M+HCOO]-	191.248	32859911
DeepCCS	[M-2H]-	220.704	30932474
DeepCCS	[M+Na]+	195.933	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hastatoside,6TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C(C)C=C(O[Si](C)(C)C)C12O[Si](C)(C)C	2829.3	Semi standard non polar	33892256
Hastatoside,6TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C(C)C=C(O[Si](C)(C)C)C12O[Si](C)(C)C	2963.4	Standard non polar	33892256
Hastatoside,6TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C(C)C=C(O[Si](C)(C)C)C12O[Si](C)(C)C	3365.2	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 - Hastatoside 10V, Positive-QTOF	splash10-06r6-0694200000-c0d672718f5cf456b1dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 20V, Positive-QTOF	splash10-01tc-1591000000-92c72b4126edc3e4bb54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 40V, Positive-QTOF	splash10-00lr-2941000000-33f98e212f4929b88459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 10V, Negative-QTOF	splash10-0udl-2693600000-f997cdc451983ee53507	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 20V, Negative-QTOF	splash10-01vo-4792000000-fb25cdb901a765f79caf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 40V, Negative-QTOF	splash10-000x-9420000000-b02ca3bd1be3113221bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 10V, Positive-QTOF	splash10-0a4i-0085900000-4f925485f0dbb88968b7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 20V, Positive-QTOF	splash10-0a6u-0491000000-6f5d086fdddcc1cfcb8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 40V, Positive-QTOF	splash10-00ls-9652000000-548e6afc6674c0821938	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 10V, Negative-QTOF	splash10-0udi-0182900000-a5fba5b42ced6acdda86	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 20V, Negative-QTOF	splash10-1000-3839200000-6f73bd5a14c648a99bc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hastatoside 40V, Negative-QTOF	splash10-0a4l-9432000000-59a42b643f88545dd2ae	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

FDB001657

KNApSAcK ID

Not Available

Chemspider ID

520736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

599030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hastatoside (HMDB0301945)

MOL for HMDB0301945 (Hastatoside)

3D MOL for HMDB0301945 (Hastatoside)

3D SDF for HMDB0301945 (Hastatoside)

3D-SDF for HMDB0301945 (Hastatoside)

PDB for HMDB0301945 (Hastatoside)

3D PDB for HMDB0301945 (Hastatoside)

SMILES for HMDB0301945 (Hastatoside)

INCHI for HMDB0301945 (Hastatoside)

Structure for HMDB0301945 (Hastatoside)

3D Structure for HMDB0301945 (Hastatoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra