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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:43:03 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036561

Secondary Accession Numbers

HMDB36561

Metabolite Identification

Common Name

Agnuside

Description

Agnuside 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. Based on a literature review a significant number of articles have been published on Agnuside.

Structure

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

  Mrv0541 05061309122D          

 33 36  0  0  0  0            999 V2000
   -2.5223    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   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
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    4.4457    0.0000 C   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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    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
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    4.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  6  1  0  0  0  0
 30 21  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0036561
     RDKit          3D
Agnuside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.5396    1.3713   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.0660    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    0.8805    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0078   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.0010   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.9438   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -1.7724   -2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.2741   -3.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.5857   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.6611   -4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.8770   -4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.0144   -3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.1221   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.7681   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1261   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5017    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.3754    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.2571    3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.1569    4.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.0352    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.9842    3.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5774    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -0.0254    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.3327   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    0.7342   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.0988   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.9152    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1087    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.9777    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.6478    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    0.4984    3.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    0.4477    3.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.5814    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.9222    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.9979   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.1775   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -2.8004   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9824   -4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -2.1926   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -2.3381   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -0.9351   -5.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.1472   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.9702   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.4302    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.5311    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.7506    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.8755    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.8592    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.7768    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.6820    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668    0.0895   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -1.2279   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.5584   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.4976   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    1.3720   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    1.1327    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    1.2733    4.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.1812    4.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.4274    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26  5  1  0
 33 27  1  0
 26  9  1  0
 24 15  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END

  Mrv0541 05061309122D          

 33 36  0  0  0  0            999 V2000
   -2.5223    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   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
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    4.4457    0.0000 C   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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    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
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    4.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  6  1  0  0  0  0
 30 21  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036561

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2

> <INCHI_KEY>
GLACGTLACKLUJX-UHFFFAOYSA-N

> <FORMULA>
C22H26O11

> <MOLECULAR_WEIGHT>
466.4352

> <EXACT_MASS>
466.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89226422687943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9901353753333331

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204727871434866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.495909848509893

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615635954

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
110.97969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036561
     RDKit          3D
Agnuside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.5396    1.3713   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.0660    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    0.8805    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0078   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.0010   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.9438   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -1.7724   -2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.2741   -3.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.5857   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.6611   -4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.8770   -4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.0144   -3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.1221   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.7681   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1261   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5017    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.3754    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.2571    3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.1569    4.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.0352    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.9842    3.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5774    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -0.0254    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.3327   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    0.7342   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.0988   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.9152    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1087    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.9777    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.6478    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    0.4984    3.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    0.4477    3.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.5814    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.9222    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.9979   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.1775   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -2.8004   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9824   -4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -2.1926   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -2.3381   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -0.9351   -5.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.1472   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.9702   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.4302    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.5311    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.7506    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.8755    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.8592    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.7768    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.6820    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668    0.0895   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -1.2279   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.5584   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.4976   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    1.3720   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    1.1327    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    1.2733    4.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.1812    4.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.4274    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26  5  1  0
 33 27  1  0
 26  9  1  0
 24 15  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.708   9.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.263   6.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.215   9.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.769   6.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.232   7.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.245   8.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.751   8.619   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.695   8.483   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.864   3.613   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.250   5.873   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.198   5.923   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   30                                                       
CONECT    7   11   14                                                       
CONECT    8   15   23                                                       
CONECT    9   11   31                                                       
CONECT   10    1    2   20                                                  
CONECT   11    7    9   16                                                  
CONECT   12    3    4   24                                                  
CONECT   13    5   14   16                                                  
CONECT   14    7   13   25                                                  
CONECT   15    8   17   32                                                  
CONECT   16   11   13   21                                                  
CONECT   17   15   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   22   28                                                  
CONECT   20   10   29   31                                                  
CONECT   21   16   30   33                                                  
CONECT   22   19   32   33                                                  
CONECT   23    8                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30    6   21                                                       
CONECT   31    9   20                                                       
CONECT   32   15   22                                                       
CONECT   33   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0036561
HETATM    1  O1  UNL     1       3.540   1.371  -0.977  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.251   1.066   0.206  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.942   0.881   0.562  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.881   1.008  -0.344  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.926  -0.001  -1.439  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.853  -0.944  -1.574  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.562  -1.772  -2.807  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.244  -1.274  -3.903  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.092  -1.586  -2.909  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.496  -1.661  -4.247  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.526  -0.877  -4.502  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.084   0.014  -3.578  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.467   0.122  -2.256  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.068  -0.768  -1.402  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.723  -0.126  -0.371  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.261  -0.502   0.866  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.830   0.375   1.802  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.139   0.257   3.148  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.764   1.157   4.010  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.260  -0.035   1.978  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.291  -0.984   3.026  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.920  -0.577   0.765  1.00  0.00           C  
HETATM   23  O9  UNL     1      -6.221  -0.025   0.702  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.215  -0.333  -0.522  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.805   0.734  -1.199  1.00  0.00           O  
HETATM   26  C16 UNL     1      -0.020  -0.099  -2.524  1.00  0.00           C  
HETATM   27  C17 UNL     1       4.344   0.915   1.184  1.00  0.00           C  
HETATM   28  C18 UNL     1       5.649   1.109   0.793  1.00  0.00           C  
HETATM   29  C19 UNL     1       6.704   0.978   1.677  1.00  0.00           C  
HETATM   30  C20 UNL     1       6.448   0.648   2.973  1.00  0.00           C  
HETATM   31  O11 UNL     1       7.458   0.498   3.919  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.149   0.448   3.393  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.091   0.581   2.497  1.00  0.00           C  
HETATM   34  H1  UNL     1      -0.074   0.922   0.164  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.961   1.998  -0.850  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.724  -1.178  -0.948  1.00  0.00           H  
HETATM   37  H4  UNL     1       1.875  -2.800  -2.589  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.719  -1.982  -4.425  1.00  0.00           H  
HETATM   39  H6  UNL     1      -0.447  -2.193  -2.153  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.089  -2.338  -4.982  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.968  -0.935  -5.510  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.636   1.147  -1.896  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.567   0.970  -0.483  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.736   1.430   1.470  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.063   0.531   3.087  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.284  -0.751   3.577  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.185   1.876   3.487  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.809   0.859   2.396  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.795  -1.777   2.668  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.101  -1.682   0.915  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.467   0.089  -0.255  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.372  -1.228  -1.169  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.341   1.558  -0.871  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.249   0.498  -3.426  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.861   1.372  -0.238  1.00  0.00           H  
HETATM   56  H23 UNL     1       7.747   1.133   1.363  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.780   1.273   4.480  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.907   0.181   4.428  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.068   0.427   2.813  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   27
CONECT    3    4
CONECT    4    5   34   35
CONECT    5    6    6   26
CONECT    6    7   36
CONECT    7    8    9   37
CONECT    8   38
CONECT    9   10   26   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13
CONECT   13   14   26   42
CONECT   14   15
CONECT   15   16   24   43
CONECT   16   17
CONECT   17   18   20   44
CONECT   18   19   45   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
CONECT   26   54
CONECT   27   28   28   33
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   32
CONECT   31   57
CONECT   32   33   33   58
CONECT   33   59
END

HMDB0036561
     RDKit          3D
Agnuside
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.5396    1.3713   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.0660    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    0.8805    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0078   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.0010   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.9438   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -1.7724   -2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.2741   -3.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.5857   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.6611   -4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.8770   -4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.0144   -3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.1221   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.7681   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1261   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5017    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.3754    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.2571    3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.1569    4.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.0352    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.9842    3.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5774    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -0.0254    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.3327   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    0.7342   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.0988   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.9152    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1087    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.9777    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.6478    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    0.4984    3.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    0.4477    3.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.5814    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.9222    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.9979   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.1775   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -2.8004   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9824   -4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -2.1926   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -2.3381   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -0.9351   -5.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.1472   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.9702   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.4302    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.5311    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.7506    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.8755    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.8592    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.7768    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.6820    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668    0.0895   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -1.2279   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.5584   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.4976   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    1.3720   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    1.1327    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    1.2733    4.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.1812    4.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.4274    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26  5  1  0
 33 27  1  0
 26  9  1  0
 24 15  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Agnoside	HMDB
(5-Hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoic acid	Generator
Agnuside	MeSH

Chemical Formula

C₂₂H₂₆O₁₁

Average Molecular Weight

466.4352

Monoisotopic Molecular Weight

466.147511674

IUPAC Name

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

Traditional Name

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

CAS Registry Number

11027-63-7

SMILES

OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2

InChI Key

GLACGTLACKLUJX-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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036561)

Source

Endogenous

Endogenous (HMDB: HMDB0036561)

Plant

Plant (HMDB: HMDB0036561)

Animal

Animal (HMDB: HMDB0036561)

Exogenous

Food

Food (HMDB: HMDB0036561)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036561)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036561)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036561)

Lipid metabolism pathway (HMDB: HMDB0036561)

Cellular process

Cell signaling (HMDB: HMDB0036561)

Biochemical process

Lipid transport (HMDB: HMDB0036561)

Role

Biological role

Energy source (HMDB: HMDB0036561)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036561)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 °C	Not Available
Boiling Point	785.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	24350 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.240 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.14 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.99	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.98 m³·mol⁻¹	ChemAxon
Polarizability	45.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.111	31661259
DarkChem	[M-H]-	203.11	31661259
DeepCCS	[M-2H]-	234.438	30932474
DeepCCS	[M+Na]+	209.824	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	198.8	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Agnuside	OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4619.1	Standard polar	33892256
Agnuside	OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	3698.1	Standard non polar	33892256
Agnuside	OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4246.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Agnuside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4104.8	Semi standard non polar	33892256
Agnuside,1TMS,isomer #2	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12	4142.6	Semi standard non polar	33892256
Agnuside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C1	4139.7	Semi standard non polar	33892256
Agnuside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O	4087.4	Semi standard non polar	33892256
Agnuside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C1O	4061.8	Semi standard non polar	33892256
Agnuside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O	4065.0	Semi standard non polar	33892256
Agnuside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4026.1	Semi standard non polar	33892256
Agnuside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C23)C=C1	3994.7	Semi standard non polar	33892256
Agnuside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C23)C=C1	3985.4	Semi standard non polar	33892256
Agnuside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C23)C=C1	4002.2	Semi standard non polar	33892256
Agnuside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C1O	3969.3	Semi standard non polar	33892256
Agnuside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O[Si](C)(C)C	3969.8	Semi standard non polar	33892256
Agnuside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O[Si](C)(C)C	3968.8	Semi standard non polar	33892256
Agnuside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O	4023.2	Semi standard non polar	33892256
Agnuside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O	4001.5	Semi standard non polar	33892256
Agnuside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O	3990.1	Semi standard non polar	33892256
Agnuside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C	3995.4	Semi standard non polar	33892256
Agnuside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C1	4035.6	Semi standard non polar	33892256
Agnuside,2TMS,isomer #7	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC=CC12	3998.2	Semi standard non polar	33892256
Agnuside,2TMS,isomer #8	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC=CC12	3989.7	Semi standard non polar	33892256
Agnuside,2TMS,isomer #9	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC=CC12	4017.9	Semi standard non polar	33892256
Agnuside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O	3933.4	Semi standard non polar	33892256
Agnuside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3904.2	Semi standard non polar	33892256
Agnuside,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C23)C=C1	3932.2	Semi standard non polar	33892256
Agnuside,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C23)C=C1	3935.3	Semi standard non polar	33892256
Agnuside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C23)C=C1	3923.8	Semi standard non polar	33892256
Agnuside,3TMS,isomer #14	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC=CC12	3897.0	Semi standard non polar	33892256
Agnuside,3TMS,isomer #15	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC=CC12	3900.9	Semi standard non polar	33892256
Agnuside,3TMS,isomer #16	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC=CC12	3890.6	Semi standard non polar	33892256
Agnuside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C23)C=C1	3913.5	Semi standard non polar	33892256
Agnuside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C23)C=C1	3913.0	Semi standard non polar	33892256
Agnuside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C23)C=C1	3903.4	Semi standard non polar	33892256
Agnuside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O	3915.3	Semi standard non polar	33892256
Agnuside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3884.8	Semi standard non polar	33892256
Agnuside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O	3894.9	Semi standard non polar	33892256
Agnuside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C	3919.2	Semi standard non polar	33892256
Agnuside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O	3917.8	Semi standard non polar	33892256
Agnuside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O	3914.2	Semi standard non polar	33892256
Agnuside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C	3920.4	Semi standard non polar	33892256
Agnuside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3884.8	Semi standard non polar	33892256
Agnuside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3901.6	Semi standard non polar	33892256
Agnuside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O	3854.1	Semi standard non polar	33892256
Agnuside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3829.3	Semi standard non polar	33892256
Agnuside,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C23)C=C1	3862.7	Semi standard non polar	33892256
Agnuside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C23)C=C1	3872.2	Semi standard non polar	33892256
Agnuside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C23)C=C1	3847.9	Semi standard non polar	33892256
Agnuside,4TMS,isomer #14	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC=CC12	3815.5	Semi standard non polar	33892256
Agnuside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C23)C=C1	3832.8	Semi standard non polar	33892256
Agnuside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O	3853.3	Semi standard non polar	33892256
Agnuside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C	3865.5	Semi standard non polar	33892256
Agnuside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3808.3	Semi standard non polar	33892256
Agnuside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3832.8	Semi standard non polar	33892256
Agnuside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3834.9	Semi standard non polar	33892256
Agnuside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3825.7	Semi standard non polar	33892256
Agnuside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3845.5	Semi standard non polar	33892256
Agnuside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3856.0	Semi standard non polar	33892256
Agnuside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3753.2	Semi standard non polar	33892256
Agnuside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3784.3	Semi standard non polar	33892256
Agnuside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3788.2	Semi standard non polar	33892256
Agnuside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3753.2	Semi standard non polar	33892256
Agnuside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3768.5	Semi standard non polar	33892256
Agnuside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C23)C=C1	3737.8	Semi standard non polar	33892256
Agnuside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3697.2	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4319.0	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12	4392.3	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C1	4359.2	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O	4330.3	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C1O	4323.0	Semi standard non polar	33892256
Agnuside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O	4318.3	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C(C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O	4483.6	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C23)C=C1	4477.7	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C23)C=C1	4479.6	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C23)C=C1	4469.5	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C1O	4426.2	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4434.2	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O[Si](C)(C)C(C)(C)C	4434.0	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O	4475.1	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4434.1	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4439.2	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4425.7	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C(C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C1	4541.0	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC=CC12	4475.0	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC=CC12	4484.5	Semi standard non polar	33892256
Agnuside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC=CC12	4476.4	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C(C)(C)C)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O	4627.3	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4544.1	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C(C)(C)C)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C23)C=C1	4650.2	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C(C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C23)C=C1	4661.3	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O[Si](C)(C)C(C)(C)C)C3C=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C23)C=C1	4634.3	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)OC=CC12	4547.4	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)OC=CC12	4538.9	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC=CC12	4539.0	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C23)C=C1	4599.9	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C23)C=C1	4583.1	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C23)C=C1	4592.1	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C(C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4553.5	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4502.6	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C(C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4567.7	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O[Si](C)(C)C(C)(C)C)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4551.0	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4586.4	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4614.0	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4588.2	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4524.9	Semi standard non polar	33892256
Agnuside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4524.9	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 - Agnuside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-7663900000-db8b15bd3de02c3af9dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agnuside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4825319000-fb000d9dc027fb6fd5d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agnuside 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 - Agnuside 10V, Positive-QTOF	splash10-07ij-0955700000-653f2e4bbb3a68aa4598	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 20V, Positive-QTOF	splash10-02ga-0972100000-7cf985674602b3a5d6c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 40V, Positive-QTOF	splash10-00xr-2910000000-f7943e77b1f7f158354f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 10V, Negative-QTOF	splash10-0gbi-2546900000-e02a5a39b5bc234e83dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 20V, Negative-QTOF	splash10-0f79-4944200000-bf5bc3ea37ce575e56d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 40V, Negative-QTOF	splash10-0f6x-9513000000-720ba14cf18569807cf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 10V, Positive-QTOF	splash10-014j-0344900000-b1bd8845d12ec6c3dfb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 20V, Positive-QTOF	splash10-00ri-1981200000-e20dcf3d17b823dc25c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 40V, Positive-QTOF	splash10-00xs-5910000000-7ec15f31c89c4e84d2a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 10V, Negative-QTOF	splash10-00ko-9804600000-3b2159a34b2e110017f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 20V, Negative-QTOF	splash10-0006-9300100000-9f5a52de83747f31a8be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agnuside 40V, Negative-QTOF	splash10-0f6x-9510000000-b1152f677ba4cdaa45d6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015465

KNApSAcK ID

C00003068

Chemspider ID

2752266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Agnuside

METLIN ID

Not Available

PubChem Compound

3512643

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701811

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 Agnuside (HMDB0036561)

MOL for HMDB0036561 (Agnuside)

3D MOL for HMDB0036561 (Agnuside)

3D SDF for HMDB0036561 (Agnuside)

3D-SDF for HMDB0036561 (Agnuside)

PDB for HMDB0036561 (Agnuside)

3D PDB for HMDB0036561 (Agnuside)

SMILES for HMDB0036561 (Agnuside)

INCHI for HMDB0036561 (Agnuside)

Structure for HMDB0036561 (Agnuside)

3D Structure for HMDB0036561 (Agnuside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra