Hmdb loader

Showing metabocard for Agnuside (HMDB0036561)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:43:03 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036561
Secondary Accession Numbers
  • HMDB36561
Metabolite Identification
Common NameAgnuside
DescriptionAgnuside 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
Data?1563862889
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036561 (Agnuside)


  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
Download

3D MOL for HMDB0036561 (Agnuside)

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
Download

3D SDF for HMDB0036561 (Agnuside)


  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

$$$$
Download

3D-SDF for HMDB0036561 (Agnuside)

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
Download

PDB for HMDB0036561 (Agnuside)

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
Download

3D PDB for HMDB0036561 (Agnuside)

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
Download

SMILES for HMDB0036561 (Agnuside)

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

INCHI for HMDB0036561 (Agnuside)

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
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AgnosideHMDB
(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 acidGenerator
AgnusideMeSH
Chemical FormulaC22H26O11
Average Molecular Weight466.4352
Monoisotopic Molecular Weight466.147511674
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 Number11027-63-7
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 KeyGLACGTLACKLUJX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentIridoid 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point146 °CNot Available
Boiling Point785.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility24350 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.240 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP-0.57ALOGPS
logP-0.99ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.98 m³·mol⁻¹ChemAxon
Polarizability45.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+209.11131661259
DarkChem[M-H]-203.1131661259
DeepCCS[M-2H]-234.43830932474
DeepCCS[M+Na]+209.82430932474
AllCCS[M+H]+206.632859911
AllCCS[M+H-H2O]+204.632859911
AllCCS[M+NH4]+208.432859911
AllCCS[M+Na]+208.932859911
AllCCS[M-H]-198.832859911
AllCCS[M+Na-2H]-199.432859911
AllCCS[M+HCOO]-200.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.77 minutes32390414
Predicted by Siyang on May 30, 202210.7896 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.32 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid166.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1823.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid200.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid319.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid383.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)353.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid752.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid342.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1070.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid258.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate366.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA310.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water137.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AgnusideOCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4619.1Standard polar33892256
AgnusideOCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O3698.1Standard non polar33892256
AgnusideOCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4246.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Agnuside,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4104.8Semi standard non polar33892256
Agnuside,1TMS,isomer #2C[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC124142.6Semi standard non polar33892256
Agnuside,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C14139.7Semi standard non polar33892256
Agnuside,1TMS,isomer #4C[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O4087.4Semi standard non polar33892256
Agnuside,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C1O4061.8Semi standard non polar33892256
Agnuside,1TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O4065.0Semi standard non polar33892256
Agnuside,2TMS,isomer #1C[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)C1O4026.1Semi standard non polar33892256
Agnuside,2TMS,isomer #10C[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=C13994.7Semi standard non polar33892256
Agnuside,2TMS,isomer #11C[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=C13985.4Semi standard non polar33892256
Agnuside,2TMS,isomer #12C[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=C14002.2Semi standard non polar33892256
Agnuside,2TMS,isomer #13C[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)C1O3969.3Semi standard non polar33892256
Agnuside,2TMS,isomer #14C[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)C3969.8Semi standard non polar33892256
Agnuside,2TMS,isomer #15C[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)C3968.8Semi standard non polar33892256
Agnuside,2TMS,isomer #2C[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)C1O4023.2Semi standard non polar33892256
Agnuside,2TMS,isomer #3C[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)C1O4001.5Semi standard non polar33892256
Agnuside,2TMS,isomer #4C[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)C1O3990.1Semi standard non polar33892256
Agnuside,2TMS,isomer #5C[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)C3995.4Semi standard non polar33892256
Agnuside,2TMS,isomer #6C[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=C14035.6Semi standard non polar33892256
Agnuside,2TMS,isomer #7C[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=CC123998.2Semi standard non polar33892256
Agnuside,2TMS,isomer #8C[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=CC123989.7Semi standard non polar33892256
Agnuside,2TMS,isomer #9C[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=CC124017.9Semi standard non polar33892256
Agnuside,3TMS,isomer #1C[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)C1O3933.4Semi standard non polar33892256
Agnuside,3TMS,isomer #10C[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)C3904.2Semi standard non polar33892256
Agnuside,3TMS,isomer #11C[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=C13932.2Semi standard non polar33892256
Agnuside,3TMS,isomer #12C[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=C13935.3Semi standard non polar33892256
Agnuside,3TMS,isomer #13C[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=C13923.8Semi standard non polar33892256
Agnuside,3TMS,isomer #14C[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=CC123897.0Semi standard non polar33892256
Agnuside,3TMS,isomer #15C[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=CC123900.9Semi standard non polar33892256
Agnuside,3TMS,isomer #16C[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=CC123890.6Semi standard non polar33892256
Agnuside,3TMS,isomer #17C[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=C13913.5Semi standard non polar33892256
Agnuside,3TMS,isomer #18C[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=C13913.0Semi standard non polar33892256
Agnuside,3TMS,isomer #19C[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=C13903.4Semi standard non polar33892256
Agnuside,3TMS,isomer #2C[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)C1O3915.3Semi standard non polar33892256
Agnuside,3TMS,isomer #20C[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)C3884.8Semi standard non polar33892256
Agnuside,3TMS,isomer #3C[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)C1O3894.9Semi standard non polar33892256
Agnuside,3TMS,isomer #4C[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)C3919.2Semi standard non polar33892256
Agnuside,3TMS,isomer #5C[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)C1O3917.8Semi standard non polar33892256
Agnuside,3TMS,isomer #6C[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)C1O3914.2Semi standard non polar33892256
Agnuside,3TMS,isomer #7C[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)C3920.4Semi standard non polar33892256
Agnuside,3TMS,isomer #8C[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)C1O3884.8Semi standard non polar33892256
Agnuside,3TMS,isomer #9C[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)C3901.6Semi standard non polar33892256
Agnuside,4TMS,isomer #1C[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)C1O3854.1Semi standard non polar33892256
Agnuside,4TMS,isomer #10C[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)C3829.3Semi standard non polar33892256
Agnuside,4TMS,isomer #11C[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=C13862.7Semi standard non polar33892256
Agnuside,4TMS,isomer #12C[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=C13872.2Semi standard non polar33892256
Agnuside,4TMS,isomer #13C[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=C13847.9Semi standard non polar33892256
Agnuside,4TMS,isomer #14C[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=CC123815.5Semi standard non polar33892256
Agnuside,4TMS,isomer #15C[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=C13832.8Semi standard non polar33892256
Agnuside,4TMS,isomer #2C[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)C1O3853.3Semi standard non polar33892256
Agnuside,4TMS,isomer #3C[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)C3865.5Semi standard non polar33892256
Agnuside,4TMS,isomer #4C[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)C1O3808.3Semi standard non polar33892256
Agnuside,4TMS,isomer #5C[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)C3832.8Semi standard non polar33892256
Agnuside,4TMS,isomer #6C[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)C3834.9Semi standard non polar33892256
Agnuside,4TMS,isomer #7C[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)C1O3825.7Semi standard non polar33892256
Agnuside,4TMS,isomer #8C[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)C3845.5Semi standard non polar33892256
Agnuside,4TMS,isomer #9C[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)C3856.0Semi standard non polar33892256
Agnuside,5TMS,isomer #1C[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)C1O3753.2Semi standard non polar33892256
Agnuside,5TMS,isomer #2C[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)C3784.3Semi standard non polar33892256
Agnuside,5TMS,isomer #3C[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)C3788.2Semi standard non polar33892256
Agnuside,5TMS,isomer #4C[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)C3753.2Semi standard non polar33892256
Agnuside,5TMS,isomer #5C[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)C3768.5Semi standard non polar33892256
Agnuside,5TMS,isomer #6C[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=C13737.8Semi standard non polar33892256
Agnuside,6TMS,isomer #1C[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)C3697.2Semi standard non polar33892256
Agnuside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4319.0Semi standard non polar33892256
Agnuside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=C(O)C=C2)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC124392.3Semi standard non polar33892256
Agnuside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2=CC(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C23)C=C14359.2Semi standard non polar33892256
Agnuside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O4330.3Semi standard non polar33892256
Agnuside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C1O4323.0Semi standard non polar33892256
Agnuside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C1O4318.3Semi standard non polar33892256
Agnuside,2TBDMS,isomer #1CC(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)C1O4483.6Semi standard non polar33892256
Agnuside,2TBDMS,isomer #10CC(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=C14477.7Semi standard non polar33892256
Agnuside,2TBDMS,isomer #11CC(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=C14479.6Semi standard non polar33892256
Agnuside,2TBDMS,isomer #12CC(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=C14469.5Semi standard non polar33892256
Agnuside,2TBDMS,isomer #13CC(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)C1O4426.2Semi standard non polar33892256
Agnuside,2TBDMS,isomer #14CC(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)C4434.2Semi standard non polar33892256
Agnuside,2TBDMS,isomer #15CC(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)C4434.0Semi standard non polar33892256
Agnuside,2TBDMS,isomer #2CC(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)C1O4475.1Semi standard non polar33892256
Agnuside,2TBDMS,isomer #3CC(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)C1O4434.1Semi standard non polar33892256
Agnuside,2TBDMS,isomer #4CC(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)C1O4439.2Semi standard non polar33892256
Agnuside,2TBDMS,isomer #5CC(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)C4425.7Semi standard non polar33892256
Agnuside,2TBDMS,isomer #6CC(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=C14541.0Semi standard non polar33892256
Agnuside,2TBDMS,isomer #7CC(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=CC124475.0Semi standard non polar33892256
Agnuside,2TBDMS,isomer #8CC(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=CC124484.5Semi standard non polar33892256
Agnuside,2TBDMS,isomer #9CC(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=CC124476.4Semi standard non polar33892256
Agnuside,3TBDMS,isomer #1CC(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)C1O4627.3Semi standard non polar33892256
Agnuside,3TBDMS,isomer #10CC(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)C4544.1Semi standard non polar33892256
Agnuside,3TBDMS,isomer #11CC(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=C14650.2Semi standard non polar33892256
Agnuside,3TBDMS,isomer #12CC(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=C14661.3Semi standard non polar33892256
Agnuside,3TBDMS,isomer #13CC(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=C14634.3Semi standard non polar33892256
Agnuside,3TBDMS,isomer #14CC(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=CC124547.4Semi standard non polar33892256
Agnuside,3TBDMS,isomer #15CC(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=CC124538.9Semi standard non polar33892256
Agnuside,3TBDMS,isomer #16CC(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=CC124539.0Semi standard non polar33892256
Agnuside,3TBDMS,isomer #17CC(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=C14599.9Semi standard non polar33892256
Agnuside,3TBDMS,isomer #18CC(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=C14583.1Semi standard non polar33892256
Agnuside,3TBDMS,isomer #19CC(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=C14592.1Semi standard non polar33892256
Agnuside,3TBDMS,isomer #2CC(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)C1O4553.5Semi standard non polar33892256
Agnuside,3TBDMS,isomer #20CC(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)C4502.6Semi standard non polar33892256
Agnuside,3TBDMS,isomer #3CC(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)C1O4567.7Semi standard non polar33892256
Agnuside,3TBDMS,isomer #4CC(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)C4551.0Semi standard non polar33892256
Agnuside,3TBDMS,isomer #5CC(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)C1O4586.4Semi standard non polar33892256
Agnuside,3TBDMS,isomer #6CC(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)C1O4614.0Semi standard non polar33892256
Agnuside,3TBDMS,isomer #7CC(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)C4588.2Semi standard non polar33892256
Agnuside,3TBDMS,isomer #8CC(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)C1O4524.9Semi standard non polar33892256
Agnuside,3TBDMS,isomer #9CC(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)C4524.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Agnuside GC-MS (Non-derivatized) - 70eV, Positivesplash10-000b-7663900000-db8b15bd3de02c3af9dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agnuside GC-MS (3 TMS) - 70eV, Positivesplash10-014i-4825319000-fb000d9dc027fb6fd5d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agnuside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 10V, Positive-QTOFsplash10-07ij-0955700000-653f2e4bbb3a68aa45982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 20V, Positive-QTOFsplash10-02ga-0972100000-7cf985674602b3a5d6c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 40V, Positive-QTOFsplash10-00xr-2910000000-f7943e77b1f7f158354f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 10V, Negative-QTOFsplash10-0gbi-2546900000-e02a5a39b5bc234e83dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 20V, Negative-QTOFsplash10-0f79-4944200000-bf5bc3ea37ce575e56d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 40V, Negative-QTOFsplash10-0f6x-9513000000-720ba14cf18569807cf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 10V, Positive-QTOFsplash10-014j-0344900000-b1bd8845d12ec6c3dfb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 20V, Positive-QTOFsplash10-00ri-1981200000-e20dcf3d17b823dc25c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 40V, Positive-QTOFsplash10-00xs-5910000000-7ec15f31c89c4e84d2a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 10V, Negative-QTOFsplash10-00ko-9804600000-3b2159a34b2e110017f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 20V, Negative-QTOFsplash10-0006-9300100000-9f5a52de83747f31a8be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agnuside 40V, Negative-QTOFsplash10-0f6x-9510000000-b1152f677ba4cdaa45d62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015465
KNApSAcK IDC00003068
Chemspider ID2752266
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAgnuside
METLIN IDNot Available
PubChem Compound3512643
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1701811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.