Hmdb loader

Showing metabocard for Tragopogonsaponin M (HMDB0037929)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:11:29 UTC
Update Date2022-03-07 02:55:34 UTC
HMDB IDHMDB0037929
Secondary Accession Numbers
  • HMDB37929
Metabolite Identification
Common NameTragopogonsaponin M
DescriptionTragopogonsaponin M belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Tragopogonsaponin M.
Structure
Data?1563863111
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037929 (Tragopogonsaponin M)


  Mrv0541 02241208392D          

 67 74  0  0  0  0            999 V2000
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   -3.5616   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037929 (Tragopogonsaponin M)

HMDB0037929
     RDKit          3D
Tragopogonsaponin M
143150  0  0  0  0  0  0  0  0999 V2000
   -6.2931    6.3753    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5466    5.7934    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    4.6486    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    3.9104    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.7655   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.9839   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    0.9405    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.1416   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4531   -3.9806    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -5.7098    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9058   -6.2378   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -5.7486    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -5.8545    2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    2.3475   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4264    3.0808    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1473    4.2252    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1747    4.9136    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    6.0965    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380    7.4972    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    6.0842    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7678    1.8410   -3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.9990   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.9857   -3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    4.2590    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.9400   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    4.5680   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    5.4552   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    4.4951   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    5.2708   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.9264    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037929 (Tragopogonsaponin M)


  Mrv0541 02241208392D          

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M  END
> <DATABASE_ID>
HMDB0037929

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3

> <INCHI_KEY>
ZIEJINKTIDWSTF-UHFFFAOYSA-N

> <FORMULA>
C51H76O16

> <MOLECULAR_WEIGHT>
945.1395

> <EXACT_MASS>
944.513336384

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
102.54774436871617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.214250876999996

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177320796860089

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943250473177711

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782788491

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
240.9405

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037929 (Tragopogonsaponin M)

HMDB0037929
     RDKit          3D
Tragopogonsaponin M
143150  0  0  0  0  0  0  0  0999 V2000
   -6.2931    6.3753    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5466    5.7934    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    4.6486    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    3.9104    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.7655   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.9839   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    0.9405    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.1416   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.3489   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -0.8629    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.6043   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.4916   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.8679   -1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.3172   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.7705    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.9407   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.4118   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    2.4708   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    3.4677   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    3.9062   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    4.7514   -2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    3.1278   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    2.1638   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.7063   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.7517    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.2705    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    1.3607    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    0.9331    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865    1.8045    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.2431    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    0.1095    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -0.9586    3.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849   -0.6313    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -1.1503    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.8259    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761   -2.6638    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -0.5051    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.3906    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8631   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.5526   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    0.5128   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    1.1910   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    2.4301   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.3473   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.1131   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -0.6865   -3.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -2.7534    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.5804   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -3.7022   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -2.8806   -2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -3.0662   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -3.6233    0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -4.2831    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -3.7649    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017   -4.2293    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613   -3.4709    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4531   -3.9806    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -5.7098    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730   -5.9822    1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557   -6.3971    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -6.2378   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -5.7486    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -5.8545    2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    2.3475   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4264    3.0808    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1473    4.2252    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1747    4.9136    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    6.0965    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380    7.4972    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    6.0842    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223    4.2393    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    1.5382   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    2.7157   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    0.2968    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705    1.4851    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -1.2187   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.8955    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    0.5829   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    1.8410   -3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.9990   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.9857   -3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    4.2590    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.9400   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    4.5680   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    5.4552   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    4.4951   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    5.2708   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.9264    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    4.0913   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    2.6962   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    2.1445    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    1.8496    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.1987    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    2.4252   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    2.6919   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    2.2346    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    1.1902   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    2.2165    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    1.4593    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    0.5126    4.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.2624    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -1.8935    3.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.2574    4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -1.5789    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370   -0.9571    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    0.1614    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -3.0937    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -2.8986    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265   -3.1064    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452   -0.5338   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -2.3395   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.7532    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -1.4729   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.0382   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.7900   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554   -0.5411   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.2045   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    3.3397   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    2.6117   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    2.2733   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.8944   -3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.5391   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.9515   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -1.5890   -3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -4.5907   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -3.2669   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -4.7012   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0037929 (Tragopogonsaponin M)

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      -8.033  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.648  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.415  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.415  -0.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.415   0.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.643   3.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.643   2.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.031   1.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.258   2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.648   1.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.648  -0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.033  -0.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.033   0.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.026   3.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.026   2.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.259   1.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.259  -0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.643  -0.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.031  -0.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.031  -1.543   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.026  -0.772   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.026   0.767   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.361   1.537   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.259  -1.543   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.420  -0.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.650  -0.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.650  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.040  -3.081   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.191  -4.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.420  -3.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.649  -4.471   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.027   6.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.259   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.488   6.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.697   2.308   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.697   3.847   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.031   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.361   3.847   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.361   2.308   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.031   1.537   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.031  -0.001   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.697   1.537   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.697   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.031  -1.543   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.361  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.697  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.697  -1.543   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.038   2.308   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.038   3.847   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.374   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.707   3.847   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.707   2.308   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.374   1.537   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.374   6.161   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.038   6.932   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.374  -0.001   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.040   1.537   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.040   4.620   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.038  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.374  -1.543   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.707  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.707  -3.852   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.374  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.038  -3.852   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.040  -4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.374  -6.161   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       8.038  -6.932   0.000  0.00  0.00           C+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   35                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
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   23   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   44                                                       
CONECT   42   39   48                                                       
CONECT   43   38                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44   47                                                       
CONECT   46   44                                                            
CONECT   47   45   59                                                       
CONECT   48   42   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   48   52   56                                                  
CONECT   54   50   55                                                       
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   47   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64   66                                                  
CONECT   64   59   63                                                       
CONECT   65   62                                                            
CONECT   66   63   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
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3D PDB for HMDB0037929 (Tragopogonsaponin M)

COMPND    HMDB0037929
HETATM    1  C1  UNL     1      -6.293   6.375   2.213  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.547   5.793   2.037  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.831   4.649   1.323  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.870   3.910   0.665  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.136   2.765  -0.052  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.099   1.984  -0.761  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.500   0.941   0.166  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.459   0.142  -0.565  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.196   0.349  -1.774  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.736  -0.863   0.050  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.772  -1.604  -0.648  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.378  -1.492  -0.093  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.578  -0.868  -1.048  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.124   0.317  -0.838  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.035   0.770   0.324  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.951   0.941  -1.894  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.068   1.412  -3.063  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.872   2.471  -2.571  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.331   3.468  -1.645  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.441   3.906  -0.669  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.015   4.751  -2.430  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.841   3.128  -0.799  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.702   2.164  -1.487  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.911   1.706  -0.771  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.049   1.752   0.508  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.291   1.271   1.131  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.488   1.361   0.215  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.756   0.933   0.918  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.887   1.805   0.335  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.763   1.243   2.398  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.417   0.110   3.294  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.469  -0.959   3.120  1.00  0.00           C  
HETATM   33  O6  UNL     1       8.585  -0.631   3.904  1.00  0.00           O  
HETATM   34  C28 UNL     1       7.932  -1.150   1.730  1.00  0.00           C  
HETATM   35  C29 UNL     1       9.420  -0.826   1.536  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.876  -2.664   1.448  1.00  0.00           C  
HETATM   37  C31 UNL     1       7.080  -0.505   0.668  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.913  -1.391   0.396  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.914  -0.863  -0.577  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.146   0.553  -1.003  1.00  0.00           C  
HETATM   41  C35 UNL     1       6.203   0.513  -2.081  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.959   1.191  -1.654  1.00  0.00           C  
HETATM   43  C37 UNL     1       4.497   2.430  -2.402  1.00  0.00           C  
HETATM   44  C38 UNL     1       3.282   0.347  -2.704  1.00  0.00           C  
HETATM   45  C39 UNL     1       1.919  -0.113  -2.351  1.00  0.00           C  
HETATM   46  O7  UNL     1       1.365  -0.687  -3.516  1.00  0.00           O  
HETATM   47  O8  UNL     1      -0.894  -2.753   0.270  1.00  0.00           O  
HETATM   48  C40 UNL     1      -0.750  -3.580  -0.845  1.00  0.00           C  
HETATM   49  C41 UNL     1      -2.047  -3.702  -1.613  1.00  0.00           C  
HETATM   50  O9  UNL     1      -1.916  -2.881  -2.754  1.00  0.00           O  
HETATM   51  C42 UNL     1      -3.133  -3.066  -0.776  1.00  0.00           C  
HETATM   52  O10 UNL     1      -3.144  -3.623   0.482  1.00  0.00           O  
HETATM   53  C43 UNL     1      -4.320  -4.283   0.781  1.00  0.00           C  
HETATM   54  O11 UNL     1      -4.897  -3.765   1.936  1.00  0.00           O  
HETATM   55  C44 UNL     1      -6.202  -4.229   2.090  1.00  0.00           C  
HETATM   56  C45 UNL     1      -7.161  -3.471   1.187  1.00  0.00           C  
HETATM   57  O12 UNL     1      -8.453  -3.981   1.399  1.00  0.00           O  
HETATM   58  C46 UNL     1      -6.342  -5.710   2.008  1.00  0.00           C  
HETATM   59  O13 UNL     1      -7.673  -5.982   1.616  1.00  0.00           O  
HETATM   60  C47 UNL     1      -5.456  -6.397   1.026  1.00  0.00           C  
HETATM   61  O14 UNL     1      -5.906  -6.238  -0.300  1.00  0.00           O  
HETATM   62  C48 UNL     1      -4.065  -5.749   1.055  1.00  0.00           C  
HETATM   63  O15 UNL     1      -3.619  -5.855   2.379  1.00  0.00           O  
HETATM   64  C49 UNL     1      -8.466   2.348  -0.100  1.00  0.00           C  
HETATM   65  C50 UNL     1      -9.426   3.081   0.555  1.00  0.00           C  
HETATM   66  C51 UNL     1      -9.147   4.225   1.269  1.00  0.00           C  
HETATM   67  O16 UNL     1     -10.175   4.914   1.905  1.00  0.00           O  
HETATM   68  H1  UNL     1      -5.529   6.097   1.485  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.338   7.497   2.253  1.00  0.00           H  
HETATM   70  H3  UNL     1      -5.917   6.084   3.235  1.00  0.00           H  
HETATM   71  H4  UNL     1      -5.822   4.239   0.705  1.00  0.00           H  
HETATM   72  H5  UNL     1      -6.518   1.538  -1.681  1.00  0.00           H  
HETATM   73  H6  UNL     1      -5.316   2.716  -1.093  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.311   0.297   0.536  1.00  0.00           H  
HETATM   75  H8  UNL     1      -5.070   1.485   1.031  1.00  0.00           H  
HETATM   76  H9  UNL     1      -2.751  -1.219  -1.694  1.00  0.00           H  
HETATM   77  H10 UNL     1      -1.425  -0.895   0.862  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.505   0.583  -3.482  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.768   1.841  -3.804  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.789   1.999  -2.107  1.00  0.00           H  
HETATM   81  H14 UNL     1      -1.273   2.986  -3.477  1.00  0.00           H  
HETATM   82  H15 UNL     1      -1.017   4.259   0.282  1.00  0.00           H  
HETATM   83  H16 UNL     1      -1.971   2.940  -0.422  1.00  0.00           H  
HETATM   84  H17 UNL     1      -2.161   4.568  -1.145  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.537   5.455  -1.774  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.505   4.495  -3.354  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.992   5.271  -2.647  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.588   2.926   0.263  1.00  0.00           H  
HETATM   89  H22 UNL     1       1.454   4.091  -0.707  1.00  0.00           H  
HETATM   90  H23 UNL     1       2.025   2.696  -2.452  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.246   2.145   1.122  1.00  0.00           H  
HETATM   92  H25 UNL     1       4.411   1.850   2.063  1.00  0.00           H  
HETATM   93  H26 UNL     1       4.066   0.199   1.400  1.00  0.00           H  
HETATM   94  H27 UNL     1       5.577   2.425  -0.091  1.00  0.00           H  
HETATM   95  H28 UNL     1       7.511   2.692  -0.180  1.00  0.00           H  
HETATM   96  H29 UNL     1       8.530   2.235   1.165  1.00  0.00           H  
HETATM   97  H30 UNL     1       8.621   1.190  -0.221  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.292   2.216   2.642  1.00  0.00           H  
HETATM   99  H32 UNL     1       7.846   1.459   2.691  1.00  0.00           H  
HETATM  100  H33 UNL     1       6.575   0.513   4.342  1.00  0.00           H  
HETATM  101  H34 UNL     1       5.404  -0.262   3.293  1.00  0.00           H  
HETATM  102  H35 UNL     1       7.043  -1.894   3.584  1.00  0.00           H  
HETATM  103  H36 UNL     1       8.479   0.257   4.330  1.00  0.00           H  
HETATM  104  H37 UNL     1      10.013  -1.579   2.099  1.00  0.00           H  
HETATM  105  H38 UNL     1       9.637  -0.957   0.456  1.00  0.00           H  
HETATM  106  H39 UNL     1       9.693   0.161   1.887  1.00  0.00           H  
HETATM  107  H40 UNL     1       8.657  -3.094   2.145  1.00  0.00           H  
HETATM  108  H41 UNL     1       8.233  -2.899   0.439  1.00  0.00           H  
HETATM  109  H42 UNL     1       6.927  -3.106   1.740  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.745  -0.534  -0.248  1.00  0.00           H  
HETATM  111  H44 UNL     1       6.340  -2.340  -0.052  1.00  0.00           H  
HETATM  112  H45 UNL     1       5.436  -1.753   1.338  1.00  0.00           H  
HETATM  113  H46 UNL     1       4.938  -1.473  -1.533  1.00  0.00           H  
HETATM  114  H47 UNL     1       3.891  -1.038  -0.186  1.00  0.00           H  
HETATM  115  H48 UNL     1       5.792   0.790  -3.106  1.00  0.00           H  
HETATM  116  H49 UNL     1       6.555  -0.541  -2.302  1.00  0.00           H  
HETATM  117  H50 UNL     1       7.027   1.205  -1.966  1.00  0.00           H  
HETATM  118  H51 UNL     1       3.932   3.340  -2.162  1.00  0.00           H  
HETATM  119  H52 UNL     1       5.566   2.612  -2.174  1.00  0.00           H  
HETATM  120  H53 UNL     1       4.451   2.273  -3.498  1.00  0.00           H  
HETATM  121  H54 UNL     1       3.177   0.894  -3.691  1.00  0.00           H  
HETATM  122  H55 UNL     1       3.889  -0.539  -2.968  1.00  0.00           H  
HETATM  123  H56 UNL     1       1.991  -0.951  -1.632  1.00  0.00           H  
HETATM  124  H57 UNL     1       1.751  -1.589  -3.680  1.00  0.00           H  
HETATM  125  H58 UNL     1      -0.496  -4.591  -0.464  1.00  0.00           H  
HETATM  126  H59 UNL     1       0.090  -3.267  -1.501  1.00  0.00           H  
HETATM  127  H60 UNL     1      -2.273  -4.701  -1.973  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.417  -3.231  -3.512  1.00  0.00           H  
HETATM  129  H62 UNL     1      -4.074  -3.235  -1.339  1.00  0.00           H  
HETATM  130  H63 UNL     1      -5.039  -4.246  -0.084  1.00  0.00           H  
HETATM  131  H64 UNL     1      -6.507  -3.931   3.138  1.00  0.00           H  
HETATM  132  H65 UNL     1      -7.192  -2.423   1.601  1.00  0.00           H  
HETATM  133  H66 UNL     1      -6.900  -3.489   0.132  1.00  0.00           H  
HETATM  134  H67 UNL     1      -8.978  -3.728   0.587  1.00  0.00           H  
HETATM  135  H68 UNL     1      -6.238  -6.218   2.999  1.00  0.00           H  
HETATM  136  H69 UNL     1      -7.962  -6.877   1.914  1.00  0.00           H  
HETATM  137  H70 UNL     1      -5.384  -7.464   1.296  1.00  0.00           H  
HETATM  138  H71 UNL     1      -5.959  -7.086  -0.784  1.00  0.00           H  
HETATM  139  H72 UNL     1      -3.375  -6.219   0.354  1.00  0.00           H  
HETATM  140  H73 UNL     1      -4.078  -5.204   2.969  1.00  0.00           H  
HETATM  141  H74 UNL     1      -8.688   1.441  -0.667  1.00  0.00           H  
HETATM  142  H75 UNL     1     -10.463   2.737   0.505  1.00  0.00           H  
HETATM  143  H76 UNL     1     -10.007   5.741   2.428  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   51   76
CONECT   12   13   47   77
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   23   45
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   21   22
CONECT   20   82   83   84
CONECT   21   85   86   87
CONECT   22   23   88   89
CONECT   23   24   90
CONECT   24   25   25   42
CONECT   25   26   91
CONECT   26   27   92   93
CONECT   27   28   40   94
CONECT   28   29   30   37
CONECT   29   95   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33   34  102
CONECT   33  103
CONECT   34   35   36   37
CONECT   35  104  105  106
CONECT   36  107  108  109
CONECT   37   38  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41   42
CONECT   41  115  116  117
CONECT   42   43   44
CONECT   43  118  119  120
CONECT   44   45  121  122
CONECT   45   46  123
CONECT   46  124
CONECT   47   48
CONECT   48   49  125  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52  129
CONECT   52   53
CONECT   53   54   62  130
CONECT   54   55
CONECT   55   56   58  131
CONECT   56   57  132  133
CONECT   57  134
CONECT   58   59   60  135
CONECT   59  136
CONECT   60   61   62  137
CONECT   61  138
CONECT   62   63  139
CONECT   63  140
CONECT   64   65  141
CONECT   65   66   66  142
CONECT   66   67
CONECT   67  143
END
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SMILES for HMDB0037929 (Tragopogonsaponin M)

COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(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 HMDB0037929 (Tragopogonsaponin M)

InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC51H76O16
Average Molecular Weight945.1395
Monoisotopic Molecular Weight944.513336384
IUPAC Name5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O
InChI Identifier
InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3
InChI KeyZIEJINKTIDWSTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.027 g/LALOGPS
logP4.29ALOGPS
logP4.21ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.94ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area251.36 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity240.94 m³·mol⁻¹ChemAxon
Polarizability102.55 ųChemAxon
Number of Rings8ChemAxon
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]-330.06830932474
DeepCCS[M+Na]+304.24130932474
AllCCS[M+H]+306.132859911
AllCCS[M+H-H2O]+306.232859911
AllCCS[M+NH4]+306.032859911
AllCCS[M+Na]+305.932859911
AllCCS[M-H]-234.232859911
AllCCS[M+Na-2H]-240.432859911
AllCCS[M+HCOO]-247.332859911

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, 2022.7.63 minutes32390414
Predicted by Siyang on May 30, 202217.5963 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.79 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid112.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4212.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid133.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid278.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid722.8 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 Acid851.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)245.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1431.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid803.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2230.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid536.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid598.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate213.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA180.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 10V, Positive-QTOFsplash10-0a6r-0200900404-80c0f26cdf39bce906832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 20V, Positive-QTOFsplash10-0ap0-0300900501-17f63303bd85daca1cfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 40V, Positive-QTOFsplash10-0nti-1404911301-93a9bbb6a75644be32672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 10V, Negative-QTOFsplash10-0ffw-0500900504-cc3b14683f4d21eb7eb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 20V, Negative-QTOFsplash10-0f92-0910810501-e82729d9ab3974b5ffa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 40V, Negative-QTOFsplash10-004j-2900200000-d3053db1de044004e5c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 10V, Positive-QTOFsplash10-00mk-0300000609-cf6361349d5897e3a3732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 20V, Positive-QTOFsplash10-00kk-0900200313-0ae09c0a6bf8044d297e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 40V, Positive-QTOFsplash10-00dj-3910100241-7a6ae1c293a38ba18ab12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 10V, Negative-QTOFsplash10-000f-0400800009-1c56e6a64fcc88fb8a622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 20V, Negative-QTOFsplash10-0006-2300610958-d2c89ecb79e21898f4272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin M 40V, Negative-QTOFsplash10-056r-0100900100-3b77b4fcbd077a6f45562021-09-22Wishart 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 IDFDB017090
KNApSAcK IDC00057858
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827936
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.