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Showing metabocard for Madecassoside (HMDB0040122)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:39:34 UTC
Update Date2022-03-07 02:56:28 UTC
HMDB IDHMDB0040122
Secondary Accession Numbers
  • HMDB40122
Metabolite Identification
Common NameMadecassoside
DescriptionMadecassoside 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 Madecassoside.
Structure
Data?1563863493
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040122 (Madecassoside)


  Mrv0541 02241217052D          

 68 75  0  0  0  0            999 V2000
    0.7122    4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435    0.6180    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 HMDB0040122 (Madecassoside)

HMDB0040122
     RDKit          3D
Madecassoside
146153  0  0  0  0  0  0  0  0999 V2000
   -0.6089   -3.1457    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0925    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.8790    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.4118    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    0.3996    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.0036   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.0038   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.3836   -1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.7352   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.1424   -3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.1710   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.1766   -2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.1969   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    2.1311   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    3.1343   -1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.9100   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0184    1.0565    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504    2.2154   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    0.9135   -0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908    0.5202    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332   -0.4814   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4646   -1.4666   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1158    1.9269   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8120    0.5521   -2.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    1.2780   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    1.3611    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.7879    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.6491    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8919    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.2161    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -2.8825    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.1582    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -3.0502    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2492   -0.9916    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2129   -0.6677   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6520    2.1626   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7230    2.6153   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    3.9425   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    2.1811    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    3.0332    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    0.9936    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    2.7844   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2743    1.3868    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040122 (Madecassoside)


  Mrv0541 02241217052D          

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M  END
> <DATABASE_ID>
HMDB0040122

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3

> <INCHI_KEY>
BNMGUJRJUUDLHW-UHFFFAOYSA-N

> <FORMULA>
C48H78O20

> <MOLECULAR_WEIGHT>
975.1209

> <EXACT_MASS>
974.508644936

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.0167090609352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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>
-0.03

> <JCHEM_LOGP>
-1.8454635690000005

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911554664

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330014941177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
335.44000000000005

> <JCHEM_REFRACTIVITY>
234.14080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040122 (Madecassoside)

HMDB0040122
     RDKit          3D
Madecassoside
146153  0  0  0  0  0  0  0  0999 V2000
   -0.6089   -3.1457    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0925    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.8790    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.4118    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    0.3996    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.0036   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.0038   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.3836   -1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.7352   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.1424   -3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.1710   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.1766   -2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.1969   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    2.1311   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    3.1343   -1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.9100   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    2.2906    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.0565    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504    2.2154   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    0.9135   -0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908    0.5202    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332   -0.4814   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699   -0.5502    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646   -1.4666   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4408   -1.1004    1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1164   -0.2961    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851   -1.1853    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435   -2.3635    1.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    0.0482    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978    1.0428    2.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    2.1670   -2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8160    1.5727   -2.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4985   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    0.1325   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.1813   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -1.1601   -1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.1236   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -3.3731   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.1263   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -3.0181   -2.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    1.7586   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    1.7132   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    1.0905    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    1.7187    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.3322    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.2602    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -0.9296    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.3557    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7930    0.5681    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214    1.8882    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3464   -0.4167    2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7837   -0.6982    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4735   -0.0045    3.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4690   -0.5109    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6911    0.1868    1.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    0.0742   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9608   -0.8943   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5618    1.2471   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    1.9269   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2920    0.1951   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613    1.0333   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8120    0.5521   -2.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    1.2780   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    1.3611    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.7879    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.6491    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8919    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.2161    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -2.8825    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.1582    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -3.0502    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.5303    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.9916    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.8548    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.7277    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.2384    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -0.6677   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.4733   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    2.1626   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    0.9086   -3.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    2.6153   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    3.9425   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    2.1811    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    3.0332    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    0.9936    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    2.7844   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2743    1.3868    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492    0.4537    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8908   -2.3536   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2960   -1.7956    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -0.9263   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610   -2.1191    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -0.7428    3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9674   -1.2002    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066   -2.1577    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453   -0.2081    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.6001    3.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    3.2331   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279    0.6286   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604    1.5394   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -0.4312   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -1.5207   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.0238   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.5825   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.7976   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -2.4082   -3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -3.8374   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    2.3776    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    2.2663   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    2.7396   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.1099   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.3973    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    2.7808    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    1.2388    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078   -2.3373    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593   -1.8078    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7601    2.4547    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7323   -1.3137    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5329   -3.6770    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 44112  1  0
 44113  1  0
 44114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 50119  1  0
 50120  1  0
 50121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
 53125  1  0
 54126  1  0
 55127  1  0
 57128  1  0
 57129  1  0
 57130  1  0
 58131  1  0
 58132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
 63138  1  0
 65139  1  0
 65140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 68144  1  0
 68145  1  0
 68146  1  0
M  END
Download

PDB for HMDB0040122 (Madecassoside)

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       1.329   8.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.664   8.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.664   6.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.329   5.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.329   4.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.003   3.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   4.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.669   3.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.802   1.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.333   1.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.000   1.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.000   3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   4.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.333   3.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.899   4.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.004   5.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.669   6.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   5.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.003   6.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.005   8.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.337   8.856   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.664   3.469   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.664   5.009   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.999   5.779   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.329  10.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.333   5.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.755   2.088   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.677  -0.027   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.338   4.233   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.338   1.154   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.173   0.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.656  -0.027   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -0.386   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.333   5.009   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.338   3.469   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.673   2.701   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.003   3.469   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.003   5.009   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.673   5.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.673   1.161   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.338   0.391   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.338   2.699   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.335   5.779   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.676   7.314   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.338  -1.148   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.012  -1.924   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.012  -3.461   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.338  -4.226   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.665  -3.461   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.665  -1.924   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.000  -4.231   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.335  -3.461   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.338  -5.766   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.677  -4.231   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.677  -1.156   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.004  -6.536   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.669  -5.763   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.332  -6.536   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.332  -8.081   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.669  -8.859   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.004  -8.081   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.003  -5.766   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.003  -8.848   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.669 -10.399   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.338  -8.848   0.000  0.00  0.00           O+0
CONECT    1    2   22   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21   25                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20   30                                             
CONECT    8    7    9   17   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   31   35                                             
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   17   28                                             
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    7   19   21                                                  
CONECT   21    4   20   22                                                  
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    4   24   26                                                  
CONECT   26   25   37                                                       
CONECT   27    1                                                            
CONECT   28   16                                                            
CONECT   29    8                                                            
CONECT   30    7                                                            
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34   35                                                            
CONECT   35   12   34                                                       
CONECT   36   10                                                            
CONECT   37   26   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   37   41   47                                                  
CONECT   43   39   44                                                       
CONECT   44   43   48                                                       
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51   59                                                       
CONECT   57   50                                                            
CONECT   58   49                                                            
CONECT   59   56   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   66                                                  
CONECT   63   62   64   67                                                  
CONECT   64   59   63   68                                                  
CONECT   65   61                                                            
CONECT   66   62                                                            
CONECT   67   63                                                            
CONECT   68   64                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0040122 (Madecassoside)

COMPND    HMDB0040122
HETATM    1  C1  UNL     1      -0.609  -3.146   2.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.330  -2.092   1.082  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.131  -0.879   1.780  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.070   0.412   1.081  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.281   0.400   0.150  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.713   0.004  -1.186  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.421   0.004  -2.227  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.606  -0.384  -1.383  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.068  -0.735  -2.689  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.061   0.142  -3.085  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.141   0.171  -2.236  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.161   1.177  -2.723  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.284   1.197  -1.904  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.216   2.131  -2.350  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.455   3.134  -1.473  1.00  0.00           O  
HETATM   16  C11 UNL     1       7.257   2.910  -0.393  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.572   2.291   0.802  1.00  0.00           C  
HETATM   18  O6  UNL     1       6.018   1.056   0.575  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.550   2.215  -0.766  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.507   0.913  -0.333  1.00  0.00           O  
HETATM   21  C14 UNL     1       9.591   0.520   0.445  1.00  0.00           C  
HETATM   22  O8  UNL     1      10.333  -0.481  -0.190  1.00  0.00           O  
HETATM   23  C15 UNL     1      11.570  -0.550   0.446  1.00  0.00           C  
HETATM   24  C16 UNL     1      12.465  -1.467  -0.360  1.00  0.00           C  
HETATM   25  C17 UNL     1      11.441  -1.100   1.851  1.00  0.00           C  
HETATM   26  O9  UNL     1      12.116  -0.296   2.771  1.00  0.00           O  
HETATM   27  C18 UNL     1       9.985  -1.185   2.255  1.00  0.00           C  
HETATM   28  O10 UNL     1       9.444  -2.364   1.780  1.00  0.00           O  
HETATM   29  C19 UNL     1       9.213   0.048   1.820  1.00  0.00           C  
HETATM   30  O11 UNL     1       9.498   1.043   2.784  1.00  0.00           O  
HETATM   31  C20 UNL     1       8.667   2.167  -2.292  1.00  0.00           C  
HETATM   32  O12 UNL     1       9.816   1.573  -2.734  1.00  0.00           O  
HETATM   33  C21 UNL     1       7.461   1.499  -2.864  1.00  0.00           C  
HETATM   34  O13 UNL     1       7.514   0.133  -2.551  1.00  0.00           O  
HETATM   35  C22 UNL     1       3.792  -1.181  -2.129  1.00  0.00           C  
HETATM   36  O14 UNL     1       4.872  -1.160  -1.280  1.00  0.00           O  
HETATM   37  C23 UNL     1       2.716  -2.124  -1.546  1.00  0.00           C  
HETATM   38  O15 UNL     1       3.206  -3.373  -1.272  1.00  0.00           O  
HETATM   39  C24 UNL     1       1.629  -2.126  -2.629  1.00  0.00           C  
HETATM   40  O16 UNL     1       0.616  -3.018  -2.359  1.00  0.00           O  
HETATM   41  C25 UNL     1      -1.828   1.759  -0.031  1.00  0.00           C  
HETATM   42  C26 UNL     1      -3.248   1.713  -0.546  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.066   1.091   0.510  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.570   1.719   1.852  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.644  -0.332   0.660  1.00  0.00           C  
HETATM   46  C30 UNL     1      -4.554  -1.260   0.695  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.996  -0.930   0.577  1.00  0.00           C  
HETATM   48  C32 UNL     1      -6.309   0.356   1.250  1.00  0.00           C  
HETATM   49  C33 UNL     1      -7.793   0.568   1.262  1.00  0.00           C  
HETATM   50  C34 UNL     1      -8.321   1.888   1.658  1.00  0.00           C  
HETATM   51  C35 UNL     1      -8.346  -0.417   2.299  1.00  0.00           C  
HETATM   52  C36 UNL     1      -9.784  -0.698   2.170  1.00  0.00           C  
HETATM   53  O17 UNL     1     -10.473  -0.004   3.210  1.00  0.00           O  
HETATM   54  C37 UNL     1     -10.469  -0.511   0.902  1.00  0.00           C  
HETATM   55  O18 UNL     1     -11.691   0.187   1.130  1.00  0.00           O  
HETATM   56  C38 UNL     1      -9.761   0.074  -0.283  1.00  0.00           C  
HETATM   57  C39 UNL     1      -9.961  -0.894  -1.484  1.00  0.00           C  
HETATM   58  C40 UNL     1     -10.562   1.247  -0.742  1.00  0.00           C  
HETATM   59  O19 UNL     1     -10.116   1.927  -1.838  1.00  0.00           O  
HETATM   60  C41 UNL     1      -8.292   0.195  -0.123  1.00  0.00           C  
HETATM   61  C42 UNL     1      -7.561   1.033  -1.088  1.00  0.00           C  
HETATM   62  O20 UNL     1      -7.812   0.552  -2.372  1.00  0.00           O  
HETATM   63  C43 UNL     1      -6.126   1.278  -0.947  1.00  0.00           C  
HETATM   64  C44 UNL     1      -5.534   1.361   0.411  1.00  0.00           C  
HETATM   65  C45 UNL     1      -5.645   2.788   0.969  1.00  0.00           C  
HETATM   66  C46 UNL     1      -2.210  -0.649   0.745  1.00  0.00           C  
HETATM   67  C47 UNL     1      -1.639  -1.892   0.264  1.00  0.00           C  
HETATM   68  C48 UNL     1      -2.271  -3.216   0.258  1.00  0.00           C  
HETATM   69  H1  UNL     1      -1.485  -2.882   2.774  1.00  0.00           H  
HETATM   70  H2  UNL     1      -0.580  -4.158   1.776  1.00  0.00           H  
HETATM   71  H3  UNL     1       0.277  -3.050   2.865  1.00  0.00           H  
HETATM   72  H4  UNL     1       0.466  -2.530   0.474  1.00  0.00           H  
HETATM   73  H5  UNL     1       1.249  -0.992   1.921  1.00  0.00           H  
HETATM   74  H6  UNL     1      -0.248  -0.855   2.846  1.00  0.00           H  
HETATM   75  H7  UNL     1       0.841   0.728   0.512  1.00  0.00           H  
HETATM   76  H8  UNL     1      -0.243   1.238   1.816  1.00  0.00           H  
HETATM   77  H9  UNL     1       0.213  -0.668  -3.420  1.00  0.00           H  
HETATM   78  H10 UNL     1       2.810   0.473  -1.209  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.652   2.163  -2.758  1.00  0.00           H  
HETATM   80  H12 UNL     1       4.403   0.909  -3.772  1.00  0.00           H  
HETATM   81  H13 UNL     1       5.723   2.615  -3.252  1.00  0.00           H  
HETATM   82  H14 UNL     1       7.565   3.942  -0.030  1.00  0.00           H  
HETATM   83  H15 UNL     1       7.272   2.181   1.662  1.00  0.00           H  
HETATM   84  H16 UNL     1       5.812   3.033   1.175  1.00  0.00           H  
HETATM   85  H17 UNL     1       5.065   0.994   0.887  1.00  0.00           H  
HETATM   86  H18 UNL     1       9.422   2.784  -0.416  1.00  0.00           H  
HETATM   87  H19 UNL     1      10.274   1.387   0.550  1.00  0.00           H  
HETATM   88  H20 UNL     1      12.049   0.454   0.512  1.00  0.00           H  
HETATM   89  H21 UNL     1      11.891  -2.354  -0.656  1.00  0.00           H  
HETATM   90  H22 UNL     1      13.296  -1.796   0.303  1.00  0.00           H  
HETATM   91  H23 UNL     1      12.939  -0.926  -1.203  1.00  0.00           H  
HETATM   92  H24 UNL     1      11.861  -2.119   1.931  1.00  0.00           H  
HETATM   93  H25 UNL     1      12.205  -0.743   3.645  1.00  0.00           H  
HETATM   94  H26 UNL     1       9.967  -1.200   3.368  1.00  0.00           H  
HETATM   95  H27 UNL     1       8.607  -2.158   1.326  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.145  -0.208   1.883  1.00  0.00           H  
HETATM   97  H29 UNL     1       9.729   0.600   3.652  1.00  0.00           H  
HETATM   98  H30 UNL     1       8.670   3.233  -2.614  1.00  0.00           H  
HETATM   99  H31 UNL     1       9.728   0.629  -2.995  1.00  0.00           H  
HETATM  100  H32 UNL     1       7.460   1.539  -3.978  1.00  0.00           H  
HETATM  101  H33 UNL     1       7.176  -0.431  -3.291  1.00  0.00           H  
HETATM  102  H34 UNL     1       4.034  -1.521  -3.153  1.00  0.00           H  
HETATM  103  H35 UNL     1       4.884  -2.024  -0.784  1.00  0.00           H  
HETATM  104  H36 UNL     1       2.281  -1.582  -0.679  1.00  0.00           H  
HETATM  105  H37 UNL     1       2.597  -3.798  -0.617  1.00  0.00           H  
HETATM  106  H38 UNL     1       2.087  -2.408  -3.612  1.00  0.00           H  
HETATM  107  H39 UNL     1       0.918  -3.837  -1.918  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.660   2.378   0.839  1.00  0.00           H  
HETATM  109  H41 UNL     1      -1.247   2.266  -0.862  1.00  0.00           H  
HETATM  110  H42 UNL     1      -3.499   2.740  -0.843  1.00  0.00           H  
HETATM  111  H43 UNL     1      -3.298   1.110  -1.447  1.00  0.00           H  
HETATM  112  H44 UNL     1      -4.272   1.397   2.682  1.00  0.00           H  
HETATM  113  H45 UNL     1      -3.404   2.781   1.784  1.00  0.00           H  
HETATM  114  H46 UNL     1      -2.617   1.239   2.145  1.00  0.00           H  
HETATM  115  H47 UNL     1      -4.308  -2.337   0.846  1.00  0.00           H  
HETATM  116  H48 UNL     1      -6.559  -1.808   0.929  1.00  0.00           H  
HETATM  117  H49 UNL     1      -6.157  -0.910  -0.546  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.929   0.293   2.289  1.00  0.00           H  
HETATM  119  H51 UNL     1      -8.701   2.525   0.802  1.00  0.00           H  
HETATM  120  H52 UNL     1      -9.317   1.743   2.203  1.00  0.00           H  
HETATM  121  H53 UNL     1      -7.760   2.455   2.409  1.00  0.00           H  
HETATM  122  H54 UNL     1      -7.732  -1.314   2.428  1.00  0.00           H  
HETATM  123  H55 UNL     1      -8.145   0.132   3.280  1.00  0.00           H  
HETATM  124  H56 UNL     1      -9.912  -1.770   2.548  1.00  0.00           H  
HETATM  125  H57 UNL     1     -11.351  -0.434   3.271  1.00  0.00           H  
HETATM  126  H58 UNL     1     -10.894  -1.519   0.584  1.00  0.00           H  
HETATM  127  H59 UNL     1     -11.526   0.925   1.762  1.00  0.00           H  
HETATM  128  H60 UNL     1      -9.955  -0.369  -2.434  1.00  0.00           H  
HETATM  129  H61 UNL     1      -9.198  -1.716  -1.419  1.00  0.00           H  
HETATM  130  H62 UNL     1     -10.986  -1.306  -1.339  1.00  0.00           H  
HETATM  131  H63 UNL     1     -11.562   0.799  -1.055  1.00  0.00           H  
HETATM  132  H64 UNL     1     -10.899   1.911   0.087  1.00  0.00           H  
HETATM  133  H65 UNL     1     -10.627   1.776  -2.665  1.00  0.00           H  
HETATM  134  H66 UNL     1      -8.008  -0.911  -0.144  1.00  0.00           H  
HETATM  135  H67 UNL     1      -8.059   2.054  -1.051  1.00  0.00           H  
HETATM  136  H68 UNL     1      -7.035  -0.039  -2.608  1.00  0.00           H  
HETATM  137  H69 UNL     1      -5.895   2.298  -1.412  1.00  0.00           H  
HETATM  138  H70 UNL     1      -5.521   0.608  -1.575  1.00  0.00           H  
HETATM  139  H71 UNL     1      -5.466   2.853   2.042  1.00  0.00           H  
HETATM  140  H72 UNL     1      -4.817   3.427   0.523  1.00  0.00           H  
HETATM  141  H73 UNL     1      -6.515   3.338   0.576  1.00  0.00           H  
HETATM  142  H74 UNL     1      -2.032  -0.653   1.885  1.00  0.00           H  
HETATM  143  H75 UNL     1      -1.215  -1.797  -0.799  1.00  0.00           H  
HETATM  144  H76 UNL     1      -2.968  -3.436  -0.592  1.00  0.00           H  
HETATM  145  H77 UNL     1      -1.394  -3.916  -0.071  1.00  0.00           H  
HETATM  146  H78 UNL     1      -2.533  -3.677   1.216  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   67   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   41   66
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   39   77
CONECT   10   11
CONECT   11   12   35   78
CONECT   12   13   79   80
CONECT   13   14
CONECT   14   15   33   81
CONECT   15   16
CONECT   16   17   19   82
CONECT   17   18   83   84
CONECT   18   85
CONECT   19   20   31   86
CONECT   20   21
CONECT   21   22   29   87
CONECT   22   23
CONECT   23   24   25   88
CONECT   24   89   90   91
CONECT   25   26   27   92
CONECT   26   93
CONECT   27   28   29   94
CONECT   28   95
CONECT   29   30   96
CONECT   30   97
CONECT   31   32   33   98
CONECT   32   99
CONECT   33   34  100
CONECT   34  101
CONECT   35   36   37  102
CONECT   36  103
CONECT   37   38   39  104
CONECT   38  105
CONECT   39   40  106
CONECT   40  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44   45   64
CONECT   44  112  113  114
CONECT   45   46   46   66
CONECT   46   47  115
CONECT   47   48  116  117
CONECT   48   49   64  118
CONECT   49   50   51   60
CONECT   50  119  120  121
CONECT   51   52  122  123
CONECT   52   53   54  124
CONECT   53  125
CONECT   54   55   56  126
CONECT   55  127
CONECT   56   57   58   60
CONECT   57  128  129  130
CONECT   58   59  131  132
CONECT   59  133
CONECT   60   61  134
CONECT   61   62   63  135
CONECT   62  136
CONECT   63   64  137  138
CONECT   64   65
CONECT   65  139  140  141
CONECT   66   67  142
CONECT   67   68  143
CONECT   68  144  145  146
END
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SMILES for HMDB0040122 (Madecassoside)

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0040122 (Madecassoside)

InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Asiaticoside aHMDB, MeSH
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
MadecassosideMeSH
Chemical FormulaC48H78O20
Average Molecular Weight975.1209
Monoisotopic Molecular Weight974.508644936
IUPAC Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CAS Registry Number34540-22-2
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
InChI KeyBNMGUJRJUUDLHW-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
  • Oligosaccharide
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Point220 - 223 °CNot Available
Boiling Point1043.55 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility18.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.338 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP-0.03ALOGPS
logP-1.8ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area335.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity234.14 m³·mol⁻¹ChemAxon
Polarizability102.02 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]-327.46730932474
DeepCCS[M+Na]+301.40230932474
AllCCS[M+H]+297.632859911
AllCCS[M+H-H2O]+298.032859911
AllCCS[M+NH4]+297.132859911
AllCCS[M+Na]+297.032859911
AllCCS[M-H]-282.332859911
AllCCS[M+Na-2H]-288.432859911
AllCCS[M+HCOO]-295.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-00di-1000000009-1514f9a005de8d37fa382021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0udi-0710090000-36ac87f2d49ea70dec9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0fa9-0221911012-383879a6d8fe31462b2e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-00di-0112020009-c8aae0b49ab9bbda40b42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-01b9-0201910000-46ab97f6d3e1dd039b1f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-00di-0100710009-319fcd649102fc946bff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0gb9-0422950000-16ca9209482d4e7d10d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Negative-QTOFsplash10-00xr-0000830009-ec55540eb2fe1b2df2572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0fa9-0221911012-a543e04e1df1b2c664b52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0fk9-0000070009-e58f572a5ea9becc52ce2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-014i-0704960003-b58f6f62803f694bfe512021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0udi-2811090000-1c2b7491c32c741a5c132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-00di-0000000009-057565a69873a88304c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Madecassoside 6V, Positive-QTOFsplash10-0udi-0200090010-60198b412c614e6bc10b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 10V, Positive-QTOFsplash10-052r-0001920047-98e1b7e96c967e98973b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 20V, Positive-QTOFsplash10-07br-0201923071-d7048d8205ba3ebae8cc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 40V, Positive-QTOFsplash10-0bvr-2616940062-ba4c29fe57c5a95aac9d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 10V, Negative-QTOFsplash10-0a4r-1111731039-bec186e7638d7fb24b442015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 20V, Negative-QTOFsplash10-0a4i-4725940168-b7b3b2d773136d0695532015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 40V, Negative-QTOFsplash10-0udi-7951280110-81a0114e6e022e676aa22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 10V, Negative-QTOFsplash10-00di-0000210019-a59e55bbfb3c04b68fe92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 20V, Negative-QTOFsplash10-05bg-2200100209-2e30dd401fe5791905f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 40V, Negative-QTOFsplash10-00dr-2100900110-4ee1d65bdbc977fe24e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 10V, Positive-QTOFsplash10-004i-0500300029-aab3659ddb8d6c15997d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madecassoside 20V, Positive-QTOFsplash10-03fs-1601211093-304aa039d20b7fb2ff062021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019813
KNApSAcK IDC00033137
Chemspider ID142124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCentella asiatica
METLIN IDNot Available
PubChem Compound161823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1667211
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.