Hmdb loader

Showing metabocard for Melilotussaponin O1 (HMDB0031965)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:53 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031965
Secondary Accession Numbers
  • HMDB31965
Metabolite Identification
Common NameMelilotussaponin O1
DescriptionMelilotussaponin O1 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 Melilotussaponin O1.
Structure
Data?1563862199
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031965 (Melilotussaponin O1)


  Mrv0541 02241211272D          

 75 83  0  0  0  0            999 V2000
    5.8226    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376    3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    1.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3778    1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
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 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031965 (Melilotussaponin O1)

HMDB0031965
     RDKit          3D
Melilotussaponin O1
161169  0  0  0  0  0  0  0  0999 V2000
   -5.7155   -5.5174   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.3972   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -3.2814   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -2.2416   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -1.3418   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891   -0.1153   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.1022   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    1.0488    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.8890    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.5000    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.1956    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.0505    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.4403    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.3673    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.1256    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.4688    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.0958    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.3221    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.2783    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.3026    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    1.6482    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.8072    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.6514   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -0.8389   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -0.5371   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457   -0.7833   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699   -1.3115   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3269   -1.6432   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254   -2.8632   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011   -2.0341   -3.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -0.4264   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651    0.7826   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171    1.8477   -1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7256    0.1619    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    1.5928    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    1.2655    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.0151    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.9999    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.2659    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.6085    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.6868    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    0.3883    4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.3417    2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    3.5810    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    4.3634    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    5.5084    3.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.8543    5.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    4.2174    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    4.5224    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    3.2481    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    3.7244    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    1.6626   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    0.8387    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    0.4020    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -0.4219    2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -0.4038   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417   -1.5657    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -0.1352   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    1.1374   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    1.1727   -3.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894    1.4651   -2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5042    2.7736   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006    3.6462   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    4.9755   -2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788    3.5601   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    4.4994   -4.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777    2.1416   -4.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    2.1179   -5.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.5750   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -2.9109   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -3.6959    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -4.1288    0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -4.8491   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -5.9293    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031965 (Melilotussaponin O1)


  Mrv0541 02241211272D          

 75 83  0  0  0  0            999 V2000
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   -3.6803   -4.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090   -5.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -4.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 75  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 66 71  1  0  0  0  0
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 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031965

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)

> <INCHI_KEY>
JFAPKKOOIAVSGI-UHFFFAOYSA-N

> <FORMULA>
C53H86O22

> <MOLECULAR_WEIGHT>
1075.2367

> <EXACT_MASS>
1074.561074436

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
113.92238907309255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.1942645253333346

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.913347711469388

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772199522

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
257.21190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031965 (Melilotussaponin O1)

HMDB0031965
     RDKit          3D
Melilotussaponin O1
161169  0  0  0  0  0  0  0  0999 V2000
   -5.7155   -5.5174   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.3972   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -3.2814   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -2.2416   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -1.3418   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891   -0.1153   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.1022   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    1.0488    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.8890    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.5000    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.1956    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.0505    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.4403    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.3673    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.1256    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.4688    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.0958    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.3221    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.2783    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.3026    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    1.6482    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.8072    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.6514   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -0.8389   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -0.5371   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457   -0.7833   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699   -1.3115   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3269   -1.6432   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254   -2.8632   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011   -2.0341   -3.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -0.4264   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651    0.7826   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171    1.8477   -1.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773    0.4066   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256    0.1619    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    1.5928    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    1.2655    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.0151    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.9999    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.2659    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.6085    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.6868    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    0.3883    4.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.3417    2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    3.5810    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    4.3634    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    5.5084    3.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.8543    5.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    4.2174    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    4.5224    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    3.2481    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    3.7244    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    1.6626   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    0.8387    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    0.4020    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -0.4219    2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -0.4038   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417   -1.5657    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -0.1352   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    1.1374   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    1.1727   -3.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894    1.4651   -2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5042    2.7736   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006    3.6462   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    4.9755   -2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788    3.5601   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    4.4994   -4.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777    2.1416   -4.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    2.1179   -5.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.5750   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -2.9109   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -3.6959    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -4.1288    0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -4.8491   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -5.9293    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   -6.2130   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -6.1916   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -5.1450   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -4.2774   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -1.6455   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.1232   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    1.9291   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    2.2533   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.4954    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.7332    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.4563   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.9719   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.4182    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -1.3886   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -3.0183    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -3.1486    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -2.3532    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.8368    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.3802    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.2622    4.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -0.6967    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    1.1220    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    1.9458   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    2.4046    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.7735   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.7240    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.3015   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.5279   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -1.2424   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -1.6217   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -2.3134   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137   -0.6767   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -3.2560   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755   -2.7067   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584   -3.6997   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6874   -2.8705   -4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -1.1571   -4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -2.4563   -4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064   -0.2289   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665   -0.6239   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    1.0229   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    1.6871   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047    0.7899    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9710   -0.8965    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    0.5248    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052    2.2891    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.1291   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    2.1696    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    1.1301    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.9208    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.4862    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -1.2856    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.2360    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.4893    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -2.1194    3.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.6987    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.6220    4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.6433    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.4712    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    4.4138    5.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    5.1370    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    5.3454    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    3.0563    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    4.5787   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    1.3945    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.2298    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    1.2455    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -0.1780    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045   -0.4423   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.1527    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.9416   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9627    0.1652   -3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2307    3.2091   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9962    2.8080   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7552    3.4852   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5204    4.9921   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    3.8063   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0293    5.3354   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563    1.8152   -4.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.9637   -4.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.6991   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -3.1650   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -3.3966    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -5.1160    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -5.1918   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -6.5475   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 51 52  1  0
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 75161  1  0
M  END
Download

PDB for HMDB0031965 (Melilotussaponin O1)

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      10.869   8.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.869   6.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.204   5.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.202   8.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.202   6.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.870   5.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.535   6.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.200   5.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.200   4.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.535   3.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.869   4.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.537   5.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.537   4.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.202   3.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.870   4.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.870   2.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.535   1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.200   1.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.868   1.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.868   3.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.868   4.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.524  -0.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.534   1.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.543  -0.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.974   0.176   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.525   9.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.537   8.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.546   9.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.534   4.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.199   3.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.199   1.859   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.133   1.089   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.468   1.859   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.468   3.399   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.800   4.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.135   3.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.135   1.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.800   1.089   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.800  -0.450   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.469   1.089   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.469   4.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.800   5.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.135   6.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.468   6.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.137  -1.282   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.135  -2.760   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.469  -3.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.802  -2.760   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.802  -1.220   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.469  -0.450   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.253  -3.446   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.469  -5.071   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.136  -3.531   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.136  -0.450   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.468  -1.220   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.907  -5.417   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.459  -5.943   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.192  -7.460   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.370  -8.451   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.818  -7.925   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.085  -6.408   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.279  -4.955   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.255  -7.986   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.103  -9.968   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.999  -8.913   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.202  -6.072   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.537  -5.302   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.869  -6.072   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.869  -7.612   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.537  -8.382   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.202  -7.612   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.870  -8.382   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -9.537  -9.922   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.204  -8.382   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.305   2.065   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   27                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   15   17   75                                             
CONECT   11   12                                                            
CONECT   12    2    5   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   10   14   16                                             
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20    9   19   21   29                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    4   26   28                                             
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   45                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   45   49                                                       
CONECT   51   46   56                                                       
CONECT   52   47   66                                                       
CONECT   53   48                                                            
CONECT   54   49   55                                                       
CONECT   55   54                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   56   60                                                       
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   52   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   10                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END
Download

3D PDB for HMDB0031965 (Melilotussaponin O1)

COMPND    HMDB0031965
HETATM    1  C1  UNL     1      -5.716  -5.517  -1.977  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.211  -4.397  -1.094  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.102  -3.281  -1.867  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.349  -2.242  -1.386  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.085  -1.342  -0.619  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.289  -0.115  -1.237  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.028   1.102  -0.443  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.290   1.049   0.694  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.195   1.889   0.811  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.190   1.500   1.829  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.938   1.196   1.478  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.412  -0.050   1.478  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.190  -0.440   0.176  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.348  -1.367   0.205  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.480  -1.126   1.132  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.672  -2.469   1.888  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.976  -0.096   2.125  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.969   0.322   3.128  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.386   0.278   2.660  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.588   0.303   1.169  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.356   1.648   0.539  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.787  -0.807   0.549  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.928  -0.651  -0.939  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.385  -0.839  -1.218  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.327  -0.537  -0.341  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.746  -0.783  -0.751  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.870  -1.312  -2.151  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.327  -1.643  -2.418  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.725  -2.863  -1.635  1.00  0.00           C  
HETATM   30  C26 UNL     1       9.401  -2.034  -3.901  1.00  0.00           C  
HETATM   31  C27 UNL     1      10.146  -0.426  -2.132  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.265   0.783  -1.788  1.00  0.00           C  
HETATM   33  O5  UNL     1      10.117   1.848  -1.599  1.00  0.00           O  
HETATM   34  C29 UNL     1       8.577   0.407  -0.475  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.726   0.162   0.499  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.822   1.593   0.040  1.00  0.00           C  
HETATM   37  C32 UNL     1       6.906   1.266   1.169  1.00  0.00           C  
HETATM   38  C33 UNL     1       6.084   0.015   0.993  1.00  0.00           C  
HETATM   39  C34 UNL     1       6.557  -1.000   2.051  1.00  0.00           C  
HETATM   40  C35 UNL     1       0.591  -0.266   2.573  1.00  0.00           C  
HETATM   41  C36 UNL     1       0.207  -1.608   3.193  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.354   0.687   3.729  1.00  0.00           C  
HETATM   43  O6  UNL     1      -0.879   0.388   4.286  1.00  0.00           O  
HETATM   44  O7  UNL     1      -2.322   2.342   2.938  1.00  0.00           O  
HETATM   45  C38 UNL     1      -1.745   3.581   2.599  1.00  0.00           C  
HETATM   46  C39 UNL     1      -1.617   4.363   3.843  1.00  0.00           C  
HETATM   47  O8  UNL     1      -1.103   5.508   3.878  1.00  0.00           O  
HETATM   48  O9  UNL     1      -2.069   3.854   5.042  1.00  0.00           O  
HETATM   49  C40 UNL     1      -2.703   4.217   1.591  1.00  0.00           C  
HETATM   50  O10 UNL     1      -1.988   4.522   0.453  1.00  0.00           O  
HETATM   51  C41 UNL     1      -3.845   3.248   1.356  1.00  0.00           C  
HETATM   52  O11 UNL     1      -4.603   3.724   0.318  1.00  0.00           O  
HETATM   53  O12 UNL     1      -6.267   1.663  -0.039  1.00  0.00           O  
HETATM   54  C42 UNL     1      -7.106   0.839   0.643  1.00  0.00           C  
HETATM   55  C43 UNL     1      -6.562   0.402   1.955  1.00  0.00           C  
HETATM   56  O13 UNL     1      -7.477  -0.422   2.637  1.00  0.00           O  
HETATM   57  C44 UNL     1      -7.436  -0.404  -0.181  1.00  0.00           C  
HETATM   58  O14 UNL     1      -6.942  -1.566   0.318  1.00  0.00           O  
HETATM   59  C45 UNL     1      -6.796  -0.135  -1.587  1.00  0.00           C  
HETATM   60  O15 UNL     1      -7.194   1.137  -1.916  1.00  0.00           O  
HETATM   61  C46 UNL     1      -7.929   1.173  -3.071  1.00  0.00           C  
HETATM   62  O16 UNL     1      -9.289   1.465  -2.801  1.00  0.00           O  
HETATM   63  C47 UNL     1      -9.504   2.774  -2.459  1.00  0.00           C  
HETATM   64  C48 UNL     1      -8.301   3.646  -2.384  1.00  0.00           C  
HETATM   65  O17 UNL     1      -8.765   4.976  -2.300  1.00  0.00           O  
HETATM   66  C49 UNL     1      -7.379   3.560  -3.553  1.00  0.00           C  
HETATM   67  O18 UNL     1      -7.696   4.499  -4.543  1.00  0.00           O  
HETATM   68  C50 UNL     1      -7.378   2.142  -4.084  1.00  0.00           C  
HETATM   69  O19 UNL     1      -8.206   2.118  -5.197  1.00  0.00           O  
HETATM   70  C51 UNL     1      -3.077  -2.575  -0.709  1.00  0.00           C  
HETATM   71  O20 UNL     1      -2.067  -2.911  -1.615  1.00  0.00           O  
HETATM   72  C52 UNL     1      -3.288  -3.696   0.287  1.00  0.00           C  
HETATM   73  O21 UNL     1      -2.141  -4.129   0.889  1.00  0.00           O  
HETATM   74  C53 UNL     1      -3.886  -4.849  -0.506  1.00  0.00           C  
HETATM   75  O22 UNL     1      -4.142  -5.929   0.323  1.00  0.00           O  
HETATM   76  H1  UNL     1      -6.401  -6.213  -1.416  1.00  0.00           H  
HETATM   77  H2  UNL     1      -4.894  -6.192  -2.331  1.00  0.00           H  
HETATM   78  H3  UNL     1      -6.210  -5.145  -2.899  1.00  0.00           H  
HETATM   79  H4  UNL     1      -5.948  -4.277  -0.253  1.00  0.00           H  
HETATM   80  H5  UNL     1      -4.076  -1.646  -2.320  1.00  0.00           H  
HETATM   81  H6  UNL     1      -4.725  -0.123  -2.222  1.00  0.00           H  
HETATM   82  H7  UNL     1      -4.616   1.929  -1.143  1.00  0.00           H  
HETATM   83  H8  UNL     1      -2.901   2.253  -0.168  1.00  0.00           H  
HETATM   84  H9  UNL     1      -2.617   0.495   2.213  1.00  0.00           H  
HETATM   85  H10 UNL     1      -1.283  -0.733   1.689  1.00  0.00           H  
HETATM   86  H11 UNL     1       0.388   0.456  -0.485  1.00  0.00           H  
HETATM   87  H12 UNL     1      -0.602  -0.972  -0.429  1.00  0.00           H  
HETATM   88  H13 UNL     1       0.911  -2.418   0.302  1.00  0.00           H  
HETATM   89  H14 UNL     1       1.673  -1.389  -0.880  1.00  0.00           H  
HETATM   90  H15 UNL     1       3.494  -3.018   1.293  1.00  0.00           H  
HETATM   91  H16 UNL     1       1.832  -3.149   1.767  1.00  0.00           H  
HETATM   92  H17 UNL     1       3.128  -2.353   2.856  1.00  0.00           H  
HETATM   93  H18 UNL     1       1.889   0.837   1.457  1.00  0.00           H  
HETATM   94  H19 UNL     1       2.793   1.380   3.500  1.00  0.00           H  
HETATM   95  H20 UNL     1       2.922  -0.262   4.091  1.00  0.00           H  
HETATM   96  H21 UNL     1       4.786  -0.697   3.023  1.00  0.00           H  
HETATM   97  H22 UNL     1       4.980   1.122   3.078  1.00  0.00           H  
HETATM   98  H23 UNL     1       5.139   1.946  -0.191  1.00  0.00           H  
HETATM   99  H24 UNL     1       4.296   2.405   1.378  1.00  0.00           H  
HETATM  100  H25 UNL     1       3.426   1.773  -0.015  1.00  0.00           H  
HETATM  101  H26 UNL     1       4.466  -1.724   0.722  1.00  0.00           H  
HETATM  102  H27 UNL     1       3.642   0.302  -1.362  1.00  0.00           H  
HETATM  103  H28 UNL     1       3.474  -1.528  -1.489  1.00  0.00           H  
HETATM  104  H29 UNL     1       5.667  -1.242  -2.218  1.00  0.00           H  
HETATM  105  H30 UNL     1       8.170  -1.622  -0.115  1.00  0.00           H  
HETATM  106  H31 UNL     1       7.349  -2.313  -2.154  1.00  0.00           H  
HETATM  107  H32 UNL     1       7.514  -0.677  -2.947  1.00  0.00           H  
HETATM  108  H33 UNL     1       8.805  -3.256  -1.132  1.00  0.00           H  
HETATM  109  H34 UNL     1      10.475  -2.707  -0.867  1.00  0.00           H  
HETATM  110  H35 UNL     1      10.058  -3.700  -2.287  1.00  0.00           H  
HETATM  111  H36 UNL     1       8.687  -2.871  -4.079  1.00  0.00           H  
HETATM  112  H37 UNL     1       9.188  -1.157  -4.508  1.00  0.00           H  
HETATM  113  H38 UNL     1      10.418  -2.456  -4.082  1.00  0.00           H  
HETATM  114  H39 UNL     1      10.806  -0.229  -2.989  1.00  0.00           H  
HETATM  115  H40 UNL     1      10.766  -0.624  -1.232  1.00  0.00           H  
HETATM  116  H41 UNL     1       8.567   1.023  -2.584  1.00  0.00           H  
HETATM  117  H42 UNL     1      11.032   1.687  -1.904  1.00  0.00           H  
HETATM  118  H43 UNL     1      10.605   0.790   0.219  1.00  0.00           H  
HETATM  119  H44 UNL     1       9.971  -0.896   0.626  1.00  0.00           H  
HETATM  120  H45 UNL     1       9.418   0.525   1.521  1.00  0.00           H  
HETATM  121  H46 UNL     1       8.605   2.289   0.470  1.00  0.00           H  
HETATM  122  H47 UNL     1       7.407   2.129  -0.805  1.00  0.00           H  
HETATM  123  H48 UNL     1       6.315   2.170   1.432  1.00  0.00           H  
HETATM  124  H49 UNL     1       7.558   1.130   2.078  1.00  0.00           H  
HETATM  125  H50 UNL     1       5.995  -1.921   2.054  1.00  0.00           H  
HETATM  126  H51 UNL     1       6.720  -0.486   3.012  1.00  0.00           H  
HETATM  127  H52 UNL     1       7.597  -1.286   1.742  1.00  0.00           H  
HETATM  128  H53 UNL     1      -0.162  -2.236   2.380  1.00  0.00           H  
HETATM  129  H54 UNL     1      -0.685  -1.489   3.860  1.00  0.00           H  
HETATM  130  H55 UNL     1       1.007  -2.119   3.717  1.00  0.00           H  
HETATM  131  H56 UNL     1       0.321   1.699   3.292  1.00  0.00           H  
HETATM  132  H57 UNL     1       1.174   0.622   4.494  1.00  0.00           H  
HETATM  133  H58 UNL     1      -0.931   0.643   5.250  1.00  0.00           H  
HETATM  134  H59 UNL     1      -0.768   3.471   2.132  1.00  0.00           H  
HETATM  135  H60 UNL     1      -2.415   4.414   5.814  1.00  0.00           H  
HETATM  136  H61 UNL     1      -3.085   5.137   2.052  1.00  0.00           H  
HETATM  137  H62 UNL     1      -2.288   5.345   0.024  1.00  0.00           H  
HETATM  138  H63 UNL     1      -4.379   3.056   2.266  1.00  0.00           H  
HETATM  139  H64 UNL     1      -4.258   4.579  -0.033  1.00  0.00           H  
HETATM  140  H65 UNL     1      -8.054   1.395   0.838  1.00  0.00           H  
HETATM  141  H66 UNL     1      -5.668  -0.230   1.796  1.00  0.00           H  
HETATM  142  H67 UNL     1      -6.241   1.245   2.605  1.00  0.00           H  
HETATM  143  H68 UNL     1      -8.401  -0.178   2.381  1.00  0.00           H  
HETATM  144  H69 UNL     1      -8.504  -0.442  -0.346  1.00  0.00           H  
HETATM  145  H70 UNL     1      -7.713  -2.153   0.579  1.00  0.00           H  
HETATM  146  H71 UNL     1      -7.070  -0.942  -2.243  1.00  0.00           H  
HETATM  147  H72 UNL     1      -7.963   0.165  -3.516  1.00  0.00           H  
HETATM  148  H73 UNL     1     -10.231   3.209  -3.193  1.00  0.00           H  
HETATM  149  H74 UNL     1      -9.996   2.808  -1.452  1.00  0.00           H  
HETATM  150  H75 UNL     1      -7.755   3.485  -1.419  1.00  0.00           H  
HETATM  151  H76 UNL     1      -9.520   4.992  -1.641  1.00  0.00           H  
HETATM  152  H77 UNL     1      -6.356   3.806  -3.194  1.00  0.00           H  
HETATM  153  H78 UNL     1      -8.029   5.335  -4.152  1.00  0.00           H  
HETATM  154  H79 UNL     1      -6.356   1.815  -4.336  1.00  0.00           H  
HETATM  155  H80 UNL     1      -9.142   1.964  -4.922  1.00  0.00           H  
HETATM  156  H81 UNL     1      -2.769  -1.699  -0.116  1.00  0.00           H  
HETATM  157  H82 UNL     1      -2.502  -3.165  -2.455  1.00  0.00           H  
HETATM  158  H83 UNL     1      -4.064  -3.397   1.010  1.00  0.00           H  
HETATM  159  H84 UNL     1      -2.130  -5.116   0.918  1.00  0.00           H  
HETATM  160  H85 UNL     1      -3.218  -5.192  -1.316  1.00  0.00           H  
HETATM  161  H86 UNL     1      -4.820  -6.547  -0.009  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   74   79
CONECT    3    4
CONECT    4    5   70   80
CONECT    5    6
CONECT    6    7   59   81
CONECT    7    8   53   82
CONECT    8    9
CONECT    9   10   51   83
CONECT   10   11   44   84
CONECT   11   12
CONECT   12   13   40   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   17   22
CONECT   16   90   91   92
CONECT   17   18   40   93
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   22   38
CONECT   21   98   99  100
CONECT   22   23  101
CONECT   23   24  102  103
CONECT   24   25   25  104
CONECT   25   26   38
CONECT   26   27   34  105
CONECT   27   28  106  107
CONECT   28   29   30   31
CONECT   29  108  109  110
CONECT   30  111  112  113
CONECT   31   32  114  115
CONECT   32   33   34  116
CONECT   33  117
CONECT   34   35   36
CONECT   35  118  119  120
CONECT   36   37  121  122
CONECT   37   38  123  124
CONECT   38   39
CONECT   39  125  126  127
CONECT   40   41   42
CONECT   41  128  129  130
CONECT   42   43  131  132
CONECT   43  133
CONECT   44   45
CONECT   45   46   49  134
CONECT   46   47   47   48
CONECT   48  135
CONECT   49   50   51  136
CONECT   50  137
CONECT   51   52  138
CONECT   52  139
CONECT   53   54
CONECT   54   55   57  140
CONECT   55   56  141  142
CONECT   56  143
CONECT   57   58   59  144
CONECT   58  145
CONECT   59   60  146
CONECT   60   61
CONECT   61   62   68  147
CONECT   62   63
CONECT   63   64  148  149
CONECT   64   65   66  150
CONECT   65  151
CONECT   66   67   68  152
CONECT   67  153
CONECT   68   69  154
CONECT   69  155
CONECT   70   71   72  156
CONECT   71  157
CONECT   72   73   74  158
CONECT   73  159
CONECT   74   75  160
CONECT   75  161
END
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SMILES for HMDB0031965 (Melilotussaponin O1)

CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0031965 (Melilotussaponin O1)

InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC53H86O22
Average Molecular Weight1075.2367
Monoisotopic Molecular Weight1074.561074436
IUPAC Name3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)
InChI KeyJFAPKKOOIAVSGI-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
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Acetal
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • 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
StateNot Available
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 Solubility0.72 g/LALOGPS
logP1.22ALOGPS
logP-0.19ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area353.9 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity257.21 m³·mol⁻¹ChemAxon
Polarizability113.92 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+329.72630932474
DeepCCS[M-H]-327.8330932474
DeepCCS[M-2H]-361.63530932474
DeepCCS[M+Na]+335.65430932474
AllCCS[M+H]+323.132859911
AllCCS[M+H-H2O]+323.432859911
AllCCS[M+NH4]+322.732859911
AllCCS[M+Na]+322.632859911
AllCCS[M-H]-270.632859911
AllCCS[M+Na-2H]-276.932859911
AllCCS[M+HCOO]-283.832859911

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, 2022.6.24 minutes32390414
Predicted by Siyang on May 30, 202215.9203 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.39 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid248.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3370.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid205.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid474.8 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 Acid752.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)681.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1104.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid613.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1686.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate329.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA408.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 10V, Positive-QTOFsplash10-0a4l-6100906108-e687ac85669f2d751ff52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 20V, Positive-QTOFsplash10-05mo-1100904205-7358e5bcbdc4106a8dd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 40V, Positive-QTOFsplash10-0a4j-2101903402-d70c746cded2ca7c26f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 10V, Negative-QTOFsplash10-0a4i-9300603005-00df52bf6ffe90cd641e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 20V, Negative-QTOFsplash10-0a4i-6600904104-8a2a47dcbc250af797d82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 40V, Negative-QTOFsplash10-0bt9-6802911000-fb346668b8c93c789bfd2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 10V, Negative-QTOFsplash10-05fr-9000001003-765468ee787f59b8af3a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 20V, Negative-QTOFsplash10-0ae9-9100001005-8f4435fe8ffd21849e262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 40V, Negative-QTOFsplash10-057i-7001001946-159f0c16c367dd3296b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 10V, Positive-QTOFsplash10-056r-9000100003-e8fc0ad93cc49d23d5912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 20V, Positive-QTOFsplash10-004i-9211701207-ed4713ba885cfd7d18cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotussaponin O1 40V, Positive-QTOFsplash10-00fr-6630000009-badbe93a1fef678bac962021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB008657
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78101128
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215