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Showing metabocard for Tragopogonsaponin J (HMDB0037924)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:11:02 UTC
Update Date2022-03-07 02:55:34 UTC
HMDB IDHMDB0037924
Secondary Accession Numbers
  • HMDB37924
Metabolite Identification
Common NameTragopogonsaponin J
DescriptionTragopogonsaponin J belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Tragopogonsaponin J.
Structure
Data?1563863110
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037924 (Tragopogonsaponin J)


  Mrv0541 02241210112D          

 79 87  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0037924 (Tragopogonsaponin J)

HMDB0037924
     RDKit          3D
Tragopogonsaponin J
163171  0  0  0  0  0  0  0  0999 V2000
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  -10.6348    1.1484   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3877    1.3679   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    2.1490   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870    1.6812   -3.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037924 (Tragopogonsaponin J)


  Mrv0541 02241210112D          

 79 87  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0037924

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70)

> <INCHI_KEY>
KGBRFKGPHZOVCQ-UHFFFAOYSA-N

> <FORMULA>
C57H84O22

> <MOLECULAR_WEIGHT>
1121.2637

> <EXACT_MASS>
1120.545424372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
118.73394002448006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.763689769333334

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94153902980241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594120423836233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636050602

> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004

> <JCHEM_REFRACTIVITY>
273.22120000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037924 (Tragopogonsaponin J)

HMDB0037924
     RDKit          3D
Tragopogonsaponin J
163171  0  0  0  0  0  0  0  0999 V2000
  -10.8838   -0.1489   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6348    1.1484   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4821    1.8367   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877    1.3679   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    2.1490   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870    1.6812   -3.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.3820   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.3460   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.8072   -1.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    0.4751   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.5115    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.0010    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.6651    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    0.2684    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.8205    2.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5625    3.4076    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    3.1263    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    3.6418    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    3.9415   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    1.6918   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.8207    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4566    1.3372   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    1.5146   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.9749   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.6088   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    0.9368   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.5552   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    1.0005    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -0.2848    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -0.1172   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -0.8435    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6897   -1.8074   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101   -1.4415   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -2.3700   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0460   -2.2186   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   -3.4306    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2148    0.0025   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5069    0.1320   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3001    0.3507    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   -0.3892    1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324   -0.0363    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902    1.1270    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -1.0546   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -2.5686   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -0.7787   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.8069   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.4971    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.7452    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.0609    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -1.1030   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.6887    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.8893    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.2575    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.1919    2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.9799    4.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.8331    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    0.1516    3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -0.3497    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    0.7267    1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.1962    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746   -1.7944    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347   -3.1958    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127   -3.6850   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -4.2788   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -4.2944   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272   -2.9847   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9676   -3.5678   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8964   -4.5500   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4469   -3.0934   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7665   -3.3864    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5226   -3.7006    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9416   -3.4049    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    3.4709   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    3.9477   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886    3.1680   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4791    3.6613   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2575   -0.8050   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806   -0.6614   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088    0.3362   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    0.7131   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    2.3864   -3.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    1.1296   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5254   -1.3234    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.9224    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.5454    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4895    3.7047    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    4.4381   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.7807    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1686    1.5758   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8999    0.8695    4.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9670   -0.9412    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463    1.4036    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0293   -2.0767    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199   -3.5125    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729   -5.3316   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -4.8065   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7737   -4.7473   -3.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -2.5267   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9660   -2.7878   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6655   -4.1685   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2707   -2.0026   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093   -3.3007    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438   -4.8047    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952   -4.2152    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    4.0852   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2377    4.9845   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305    4.6104    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0037924 (Tragopogonsaponin J)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.358  -1.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.974  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.742  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.742   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.742   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.028   4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028   3.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358   2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585   3.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.974   2.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.974   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.358   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.358   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.644   4.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644   3.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   2.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.028   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.358   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.358  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.644   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.644   1.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.031   2.308   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.412  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.745   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.974   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.974  -1.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.363  -2.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.515  -3.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.745  -2.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.974  -3.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.644   6.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.412   5.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.182   6.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.699  -3.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.699  -4.619   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.034  -5.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.369  -4.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.369  -3.078   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.034  -2.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.034  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.369  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.704  -5.389   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.704  -2.308   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.034  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.366   3.078   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.366   4.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.698   5.389   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.029   4.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.029   3.078   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.698   2.308   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.698   0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.363   2.308   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.363   5.389   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.698  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.029  -1.538   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.366  -1.538   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.363  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.704   3.078   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.704   4.616   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.039   5.389   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.371   4.616   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.371   3.078   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.039   2.308   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.039   6.930   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.704   7.700   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.039   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.704   2.308   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.704   5.389   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      10.704  -1.538   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.039  -0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.371  -1.538   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.371  -3.078   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.039  -3.846   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.704  -3.078   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      14.704  -3.846   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.039  -5.389   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      10.704  -6.157   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -10.699  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   46                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42   79                                                  
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   23   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51   55                                                       
CONECT   53   50   59                                                       
CONECT   54   49                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   70                                                       
CONECT   59   53   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   69                                                  
CONECT   63   62   64   68                                                  
CONECT   64   59   63   67                                                  
CONECT   65   61   66                                                       
CONECT   66   65                                                            
CONECT   67   64                                                            
CONECT   68   63                                                            
CONECT   69   62                                                            
CONECT   70   58   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75   77                                                  
CONECT   75   70   74                                                       
CONECT   76   73                                                            
CONECT   77   74   78                                                       
CONECT   78   77                                                            
CONECT   79   41                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END
Download

3D PDB for HMDB0037924 (Tragopogonsaponin J)

COMPND    HMDB0037924
HETATM    1  C1  UNL     1     -10.884  -0.149  -1.591  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.635   1.148  -1.175  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.482   1.837  -1.444  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.388   1.368  -2.134  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.264   2.149  -2.369  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.087   1.681  -3.099  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.854   1.382  -2.357  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.791   0.346  -1.371  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.274  -0.807  -1.585  1.00  0.00           O  
HETATM   10  O3  UNL     1      -5.268   0.475  -0.077  1.00  0.00           O  
HETATM   11  C8  UNL     1      -5.136  -0.512   0.898  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.411   0.001   2.139  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.221   0.665   1.881  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.984   0.268   2.300  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.997  -0.821   2.981  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.673   0.944   2.059  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.772   2.388   2.517  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.563   3.408   1.462  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.310   3.126   0.187  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.749   3.642   0.332  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.700   3.942  -0.938  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.279   1.692  -0.193  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.346   0.821   0.603  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.069   0.973   0.243  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.457   1.337  -0.950  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.884   1.515  -1.400  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.883   0.975  -0.414  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.213   0.609  -0.984  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.103   0.937  -2.489  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.305   1.555  -0.506  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.212   1.001   0.534  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.877  -0.285   0.186  1.00  0.00           C  
HETATM   33  O6  UNL     1       9.218  -0.117  -0.160  1.00  0.00           O  
HETATM   34  C28 UNL     1      10.095  -0.843   0.633  1.00  0.00           C  
HETATM   35  O7  UNL     1      10.690  -1.807  -0.151  1.00  0.00           O  
HETATM   36  C29 UNL     1      11.810  -1.442  -0.814  1.00  0.00           C  
HETATM   37  C30 UNL     1      12.914  -2.370  -0.506  1.00  0.00           C  
HETATM   38  O8  UNL     1      14.046  -2.219  -0.998  1.00  0.00           O  
HETATM   39  O9  UNL     1      12.684  -3.431   0.348  1.00  0.00           O  
HETATM   40  C31 UNL     1      12.215   0.002  -0.698  1.00  0.00           C  
HETATM   41  O10 UNL     1      13.507   0.132  -1.231  1.00  0.00           O  
HETATM   42  C32 UNL     1      12.300   0.351   0.764  1.00  0.00           C  
HETATM   43  O11 UNL     1      13.359  -0.389   1.307  1.00  0.00           O  
HETATM   44  C33 UNL     1      11.032  -0.036   1.455  1.00  0.00           C  
HETATM   45  O12 UNL     1      10.390   1.127   1.868  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.116  -1.055  -0.898  1.00  0.00           C  
HETATM   47  C35 UNL     1       7.267  -2.569  -0.655  1.00  0.00           C  
HETATM   48  C36 UNL     1       7.760  -0.779  -2.200  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.631  -0.807  -0.813  1.00  0.00           C  
HETATM   50  C38 UNL     1       5.180  -1.497   0.434  1.00  0.00           C  
HETATM   51  C39 UNL     1       4.191  -0.745   1.275  1.00  0.00           C  
HETATM   52  C40 UNL     1       3.206  -0.061   0.409  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.507  -1.103  -0.438  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.145   0.689   1.235  1.00  0.00           C  
HETATM   55  C43 UNL     1       2.710   1.889   1.903  1.00  0.00           C  
HETATM   56  C44 UNL     1       1.570  -0.257   2.236  1.00  0.00           C  
HETATM   57  C45 UNL     1       0.341   0.192   2.896  1.00  0.00           C  
HETATM   58  O13 UNL     1       0.567   0.980   4.050  1.00  0.00           O  
HETATM   59  O14 UNL     1      -5.241   0.833   2.881  1.00  0.00           O  
HETATM   60  C46 UNL     1      -6.277   0.152   3.453  1.00  0.00           C  
HETATM   61  C47 UNL     1      -7.180  -0.350   2.309  1.00  0.00           C  
HETATM   62  O15 UNL     1      -7.796   0.727   1.706  1.00  0.00           O  
HETATM   63  C48 UNL     1      -6.405  -1.196   1.368  1.00  0.00           C  
HETATM   64  O16 UNL     1      -7.175  -1.794   0.427  1.00  0.00           O  
HETATM   65  C49 UNL     1      -7.135  -3.196   0.506  1.00  0.00           C  
HETATM   66  O17 UNL     1      -6.713  -3.685  -0.691  1.00  0.00           O  
HETATM   67  C50 UNL     1      -7.639  -4.279  -1.498  1.00  0.00           C  
HETATM   68  C51 UNL     1      -7.067  -4.294  -2.916  1.00  0.00           C  
HETATM   69  O18 UNL     1      -6.827  -2.985  -3.331  1.00  0.00           O  
HETATM   70  C52 UNL     1      -8.968  -3.568  -1.581  1.00  0.00           C  
HETATM   71  O19 UNL     1      -9.896  -4.550  -2.001  1.00  0.00           O  
HETATM   72  C53 UNL     1      -9.447  -3.093  -0.236  1.00  0.00           C  
HETATM   73  O20 UNL     1     -10.766  -3.386   0.011  1.00  0.00           O  
HETATM   74  C54 UNL     1      -8.523  -3.701   0.816  1.00  0.00           C  
HETATM   75  O21 UNL     1      -8.942  -3.405   2.101  1.00  0.00           O  
HETATM   76  C55 UNL     1      -7.199   3.471  -1.900  1.00  0.00           C  
HETATM   77  C56 UNL     1      -8.280   3.948  -1.211  1.00  0.00           C  
HETATM   78  C57 UNL     1      -9.389   3.168  -0.984  1.00  0.00           C  
HETATM   79  O22 UNL     1     -10.479   3.661  -0.283  1.00  0.00           O  
HETATM   80  H1  UNL     1     -11.614  -0.198  -2.441  1.00  0.00           H  
HETATM   81  H2  UNL     1     -11.258  -0.805  -0.743  1.00  0.00           H  
HETATM   82  H3  UNL     1      -9.981  -0.661  -1.954  1.00  0.00           H  
HETATM   83  H4  UNL     1      -8.409   0.336  -2.513  1.00  0.00           H  
HETATM   84  H5  UNL     1      -6.398   0.713  -3.618  1.00  0.00           H  
HETATM   85  H6  UNL     1      -5.867   2.386  -3.962  1.00  0.00           H  
HETATM   86  H7  UNL     1      -4.074   1.130  -3.181  1.00  0.00           H  
HETATM   87  H8  UNL     1      -4.411   2.367  -1.965  1.00  0.00           H  
HETATM   88  H9  UNL     1      -4.525  -1.323   0.476  1.00  0.00           H  
HETATM   89  H10 UNL     1      -4.260  -0.922   2.765  1.00  0.00           H  
HETATM   90  H11 UNL     1      -1.810   2.545   2.928  1.00  0.00           H  
HETATM   91  H12 UNL     1      -0.108   2.630   3.364  1.00  0.00           H  
HETATM   92  H13 UNL     1      -1.029   4.364   1.860  1.00  0.00           H  
HETATM   93  H14 UNL     1       0.489   3.705   1.276  1.00  0.00           H  
HETATM   94  H15 UNL     1      -2.987   4.438  -0.384  1.00  0.00           H  
HETATM   95  H16 UNL     1      -3.426   2.781   0.161  1.00  0.00           H  
HETATM   96  H17 UNL     1      -2.900   3.938   1.383  1.00  0.00           H  
HETATM   97  H18 UNL     1      -0.826   3.393  -1.901  1.00  0.00           H  
HETATM   98  H19 UNL     1       0.383   4.112  -0.808  1.00  0.00           H  
HETATM   99  H20 UNL     1      -1.241   4.909  -1.079  1.00  0.00           H  
HETATM  100  H21 UNL     1      -2.321   1.288  -0.021  1.00  0.00           H  
HETATM  101  H22 UNL     1      -1.169   1.576  -1.303  1.00  0.00           H  
HETATM  102  H23 UNL     1      -0.708  -0.242   0.340  1.00  0.00           H  
HETATM  103  H24 UNL     1       0.701   1.540  -1.724  1.00  0.00           H  
HETATM  104  H25 UNL     1       2.986   2.609  -1.566  1.00  0.00           H  
HETATM  105  H26 UNL     1       2.909   0.954  -2.371  1.00  0.00           H  
HETATM  106  H27 UNL     1       4.081   1.856   0.271  1.00  0.00           H  
HETATM  107  H28 UNL     1       6.136   1.130  -2.911  1.00  0.00           H  
HETATM  108  H29 UNL     1       4.634   1.944  -2.628  1.00  0.00           H  
HETATM  109  H30 UNL     1       4.630   0.142  -3.057  1.00  0.00           H  
HETATM  110  H31 UNL     1       6.908   1.990  -1.304  1.00  0.00           H  
HETATM  111  H32 UNL     1       5.772   2.430  -0.034  1.00  0.00           H  
HETATM  112  H33 UNL     1       6.768   1.006   1.572  1.00  0.00           H  
HETATM  113  H34 UNL     1       8.039   1.771   0.630  1.00  0.00           H  
HETATM  114  H35 UNL     1       7.865  -0.987   1.070  1.00  0.00           H  
HETATM  115  H36 UNL     1       9.449  -1.404   1.371  1.00  0.00           H  
HETATM  116  H37 UNL     1      11.600  -1.597  -1.918  1.00  0.00           H  
HETATM  117  H38 UNL     1      12.766  -4.401   0.072  1.00  0.00           H  
HETATM  118  H39 UNL     1      11.503   0.611  -1.267  1.00  0.00           H  
HETATM  119  H40 UNL     1      13.943   0.973  -0.941  1.00  0.00           H  
HETATM  120  H41 UNL     1      12.565   1.418   0.873  1.00  0.00           H  
HETATM  121  H42 UNL     1      13.077  -0.746   2.198  1.00  0.00           H  
HETATM  122  H43 UNL     1      11.278  -0.594   2.406  1.00  0.00           H  
HETATM  123  H44 UNL     1       9.899   1.047   2.707  1.00  0.00           H  
HETATM  124  H45 UNL     1       6.346  -3.116  -0.939  1.00  0.00           H  
HETATM  125  H46 UNL     1       7.570  -2.798   0.371  1.00  0.00           H  
HETATM  126  H47 UNL     1       8.057  -3.000  -1.341  1.00  0.00           H  
HETATM  127  H48 UNL     1       8.649  -1.478  -2.304  1.00  0.00           H  
HETATM  128  H49 UNL     1       8.235   0.223  -2.226  1.00  0.00           H  
HETATM  129  H50 UNL     1       7.145  -1.023  -3.087  1.00  0.00           H  
HETATM  130  H51 UNL     1       5.206  -1.363  -1.705  1.00  0.00           H  
HETATM  131  H52 UNL     1       4.755  -2.512   0.160  1.00  0.00           H  
HETATM  132  H53 UNL     1       6.007  -1.767   1.137  1.00  0.00           H  
HETATM  133  H54 UNL     1       4.714  -0.135   2.006  1.00  0.00           H  
HETATM  134  H55 UNL     1       3.632  -1.523   1.875  1.00  0.00           H  
HETATM  135  H56 UNL     1       2.817  -1.055  -1.503  1.00  0.00           H  
HETATM  136  H57 UNL     1       2.771  -2.149  -0.104  1.00  0.00           H  
HETATM  137  H58 UNL     1       1.420  -1.059  -0.403  1.00  0.00           H  
HETATM  138  H59 UNL     1       2.181   2.155   2.857  1.00  0.00           H  
HETATM  139  H60 UNL     1       3.768   1.725   2.267  1.00  0.00           H  
HETATM  140  H61 UNL     1       2.665   2.813   1.293  1.00  0.00           H  
HETATM  141  H62 UNL     1       2.350  -0.418   3.018  1.00  0.00           H  
HETATM  142  H63 UNL     1       1.420  -1.283   1.785  1.00  0.00           H  
HETATM  143  H64 UNL     1      -0.137  -0.733   3.339  1.00  0.00           H  
HETATM  144  H65 UNL     1       0.936   0.399   4.761  1.00  0.00           H  
HETATM  145  H66 UNL     1      -5.952  -0.707   4.077  1.00  0.00           H  
HETATM  146  H67 UNL     1      -6.900   0.870   4.027  1.00  0.00           H  
HETATM  147  H68 UNL     1      -7.967  -0.941   2.819  1.00  0.00           H  
HETATM  148  H69 UNL     1      -7.146   1.404   1.403  1.00  0.00           H  
HETATM  149  H70 UNL     1      -6.029  -2.077   2.029  1.00  0.00           H  
HETATM  150  H71 UNL     1      -6.420  -3.513   1.314  1.00  0.00           H  
HETATM  151  H72 UNL     1      -7.773  -5.332  -1.191  1.00  0.00           H  
HETATM  152  H73 UNL     1      -6.078  -4.807  -2.931  1.00  0.00           H  
HETATM  153  H74 UNL     1      -7.774  -4.747  -3.635  1.00  0.00           H  
HETATM  154  H75 UNL     1      -6.123  -2.527  -2.837  1.00  0.00           H  
HETATM  155  H76 UNL     1      -8.966  -2.788  -2.367  1.00  0.00           H  
HETATM  156  H77 UNL     1     -10.665  -4.169  -2.454  1.00  0.00           H  
HETATM  157  H78 UNL     1      -9.271  -2.003  -0.158  1.00  0.00           H  
HETATM  158  H79 UNL     1     -10.909  -3.301   0.997  1.00  0.00           H  
HETATM  159  H80 UNL     1      -8.544  -4.805   0.652  1.00  0.00           H  
HETATM  160  H81 UNL     1      -9.095  -4.215   2.611  1.00  0.00           H  
HETATM  161  H82 UNL     1      -6.328   4.085  -2.079  1.00  0.00           H  
HETATM  162  H83 UNL     1      -8.238   4.985  -0.838  1.00  0.00           H  
HETATM  163  H84 UNL     1     -10.431   4.610   0.054  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3
CONECT    3    4    4   78
CONECT    4    5   83
CONECT    5    6   76   76
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   63   88
CONECT   12   13   59   89
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   23   57
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   21   22
CONECT   20   94   95   96
CONECT   21   97   98   99
CONECT   22   23  100  101
CONECT   23   24  102
CONECT   24   25   25   54
CONECT   25   26  103
CONECT   26   27  104  105
CONECT   27   28   52  106
CONECT   28   29   30   49
CONECT   29  107  108  109
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33   46  114
CONECT   33   34
CONECT   34   35   44  115
CONECT   35   36
CONECT   36   37   40  116
CONECT   37   38   38   39
CONECT   39  117
CONECT   40   41   42  118
CONECT   41  119
CONECT   42   43   44  120
CONECT   43  121
CONECT   44   45  122
CONECT   45  123
CONECT   46   47   48   49
CONECT   47  124  125  126
CONECT   48  127  128  129
CONECT   49   50  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53   54
CONECT   53  135  136  137
CONECT   54   55   56
CONECT   55  138  139  140
CONECT   56   57  141  142
CONECT   57   58  143
CONECT   58  144
CONECT   59   60
CONECT   60   61  145  146
CONECT   61   62   63  147
CONECT   62  148
CONECT   63   64  149
CONECT   64   65
CONECT   65   66   74  150
CONECT   66   67
CONECT   67   68   70  151
CONECT   68   69  152  153
CONECT   69  154
CONECT   70   71   72  155
CONECT   71  156
CONECT   72   73   74  157
CONECT   73  158
CONECT   74   75  159
CONECT   75  160
CONECT   76   77  161
CONECT   77   78   78  162
CONECT   78   79
CONECT   79  163
END
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SMILES for HMDB0037924 (Tragopogonsaponin J)

COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O
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INCHI for HMDB0037924 (Tragopogonsaponin J)

InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC57H84O22
Average Molecular Weight1121.2637
Monoisotopic Molecular Weight1120.545424372
IUPAC Name3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number134361-70-9
SMILES
COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O
InChI Identifier
InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70)
InChI KeyKGBRFKGPHZOVCQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Tricarboxylic acid or derivatives
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Beta-hydroxy acid
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Acetal
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP2.99ALOGPS
logP2.76ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area347.58 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity273.22 m³·mol⁻¹ChemAxon
Polarizability118.73 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-352.54730932474
DeepCCS[M+Na]+326.41730932474
AllCCS[M+H]+337.132859911
AllCCS[M+H-H2O]+337.432859911
AllCCS[M+NH4]+336.732859911
AllCCS[M+Na]+336.632859911
AllCCS[M-H]-239.032859911
AllCCS[M+Na-2H]-245.132859911
AllCCS[M+HCOO]-251.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 10V, Positive-QTOFsplash10-0ked-0800407209-32816a33ce81f8365feb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 20V, Positive-QTOFsplash10-003r-0600705809-dca7c00ff36db2a73dfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 40V, Positive-QTOFsplash10-0h3r-1502801902-192e92f4adabfd4053d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 10V, Negative-QTOFsplash10-0f92-1900104006-8ab17e942bfaa90eef362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 20V, Negative-QTOFsplash10-002b-0900102103-7792012d420e28698b1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 40V, Negative-QTOFsplash10-002b-2900000101-b3af3ee241256b72b8a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 10V, Positive-QTOFsplash10-05di-0900000307-07d57eb99d633dcff8302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 20V, Positive-QTOFsplash10-0fki-0900101302-31027c0ba27b36e9b2eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 40V, Positive-QTOFsplash10-00dj-4900000001-9e5a7d0053f38a22e7c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 10V, Negative-QTOFsplash10-014i-2900201000-b6ed784efed7347bdb0e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 20V, Negative-QTOFsplash10-000i-9600045021-e0e9027b10148665b4af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin J 40V, Negative-QTOFsplash10-0f79-2800597212-a998f2c8ff63513e3f432021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017083
KNApSAcK IDC00040535
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827928
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.