Hmdb loader

Showing metabocard for 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] (HMDB0033580)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:29 UTC
Update Date2022-03-07 02:53:46 UTC
HMDB IDHMDB0033580
Secondary Accession Numbers
  • HMDB33580
Metabolite Identification
Common Name28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide]
Description28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 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 significant number of articles have been published on 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide].
Structure
Data?1563862428
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])


  Mrv0541 02241209162D          

 68 75  0  0  0  0            999 V2000
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   -1.3316    1.7071    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 HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

HMDB0033580
     RDKit          3D
28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide]
144151  0  0  0  0  0  0  0  0999 V2000
   12.1992    1.5926    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    1.2708   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    0.1035   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -0.0716   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697   -1.2354   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.9172    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   -1.5974    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1105    1.1668   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2763    2.7002    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])


  Mrv0541 02241209162D          

 68 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)CO)OC(C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)

> <INCHI_KEY>
HELVNAROXHFAIE-UHFFFAOYSA-N

> <FORMULA>
C48H76O20

> <MOLECULAR_WEIGHT>
973.105

> <EXACT_MASS>
972.492994872

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
103.45707293843088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.2033962103333316

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800921566221575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4223332644703115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054958803187

> <JCHEM_POLAR_SURFACE_AREA>
332.28

> <JCHEM_REFRACTIVITY>
232.34220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

HMDB0033580
     RDKit          3D
28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide]
144151  0  0  0  0  0  0  0  0999 V2000
   12.1992    1.5926    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    1.2708   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    0.1035   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -0.0716   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697   -1.2354   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.9172    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   -1.5974    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544   -1.2790   -0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -1.2075    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -0.9334    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.6955    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.6774    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -4.0172    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -2.5096   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.0353   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.3829   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.6139    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    0.7172    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.0797    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.4533   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    1.3017   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.9429   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -1.5487    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.4347   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.4952   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -0.4687   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -1.6862   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -1.5516   -2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800   -1.7213   -2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -2.7573   -3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635   -0.3356   -3.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    0.9114   -3.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.8188   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9078    1.1570   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    1.2659   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    1.3310    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7184    1.6439    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576    0.7664    2.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256    0.8783    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5616    0.6561    4.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9988   -0.6043    4.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6320    2.1680    2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5620    2.4432    3.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    3.3572    2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5032    4.3817    2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286    3.0542    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864    3.9876    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    1.9285   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.8084   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.4412   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.0222   -3.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.7816    1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -1.3951    3.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.4799    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.3954    3.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -0.1173    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -0.5715    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -1.3015    4.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.4490    4.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -1.8803    5.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -1.3144    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1160   -0.9811    2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486    0.0600   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -0.9015   -2.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076   -0.0034   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1582    0.2510   -4.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1105    1.1668   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031    2.3609   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585    1.2383    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    2.7002    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    1.1319   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2090    2.0957   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    0.7996   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    0.1887    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -2.6842    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -2.0898   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -2.0970    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.3393    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.7902   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -4.3207    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -3.1223    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -2.8588   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.5466   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -1.0153   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.2760   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.4661    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.9124    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    1.4539    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.9470    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    2.1942    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    1.7961   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    2.2294   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.8565   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.5876   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.6250    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.9969    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -2.1618    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.5932   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -2.4745   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -2.2419   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205   -2.7986   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7144   -1.1551   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369   -1.4767   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2547   -2.9230   -4.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0835    3.1474   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 72  1  0
  4 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  9 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 16 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 18 87  1  0
 18 88  1  0
 19 89  1  0
 19 90  1  0
 21 91  1  0
 21 92  1  0
 21 93  1  0
 22 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 26 98  1  0
 27 99  1  0
 27100  1  0
 29101  1  0
 29102  1  0
 29103  1  0
 30104  1  0
 30105  1  0
 30106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
 32110  1  0
 37111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 41115  1  0
 42116  1  0
 43117  1  0
 44118  1  0
 45119  1  0
 46120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 49125  1  0
 51126  1  0
 51127  1  0
 51128  1  0
 53129  1  0
 53130  1  0
 53131  1  0
 54132  1  0
 54133  1  0
 55134  1  0
 57135  1  0
 60136  1  0
 61137  1  0
 62138  1  0
 63139  1  0
 64140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 68144  1  0
M  END
Download

PDB for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

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  O   UNK     0      -5.154   3.187   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.821   2.416   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.486   3.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.821   0.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.152   2.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.152   3.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.152   0.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.186   3.187   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.154   0.107   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.486   0.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.517   2.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.517   0.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.855   3.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.186   0.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.486  -1.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.470  -1.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.186   4.738   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.517   5.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.855   4.738   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.186   5.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.186   7.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.517   4.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.517   7.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.847   7.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.847   5.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.517   3.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.847   3.965   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.186   2.416   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.855   1.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.938  -2.521   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.520   9.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.501   9.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.193   4.738   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.847   2.439   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.193   1.661   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.532   2.439   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.193   0.130   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.863   1.661   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.863   0.130   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.201   2.439   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.201  -0.638   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.532  -0.638   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.532  -2.180   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.863  -0.638   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.532   1.676   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.534  -5.147   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.863  -4.381   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.534  -6.693   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.201  -5.147   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.201  -6.693   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.532  -4.381   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.863  -7.462   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -13.532  -7.462   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.863  -9.010   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.194  -7.462   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.873  -0.520   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.873  -2.064   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.194  -2.832   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.534  -2.064   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.534  -0.520   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.194   0.251   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.535  -2.832   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.863  -2.832   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.194  -4.381   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.863   0.251   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.863   1.781   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.201  -0.520   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.287   1.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2    9   10                                                  
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5   14   10                                                  
CONECT    8    5   11   17                                                  
CONECT    9    4   56                                                       
CONECT   10    4    7   15   16                                             
CONECT   11    8   12   13   68                                             
CONECT   12   11   14                                                       
CONECT   13   11   19   28   29                                             
CONECT   14    7   12                                                       
CONECT   15   10                                                            
CONECT   16   10   30                                                       
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   13   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20   25   26   27                                             
CONECT   23   21   24   31   32                                             
CONECT   24   23   25                                                       
CONECT   25   22   24                                                       
CONECT   26   22   28                                                       
CONECT   27   22   33   34                                                  
CONECT   28   13   26                                                       
CONECT   29   13                                                            
CONECT   30   16                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   27                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35   42   44                                                  
CONECT   38   36   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   45                                                       
CONECT   41   39                                                            
CONECT   42   37   39   43                                                  
CONECT   43   42                                                            
CONECT   44   37                                                            
CONECT   45   40                                                            
CONECT   46   47   48   64                                                  
CONECT   47   46   49                                                       
CONECT   48   46   52   55                                                  
CONECT   49   47   50   51                                                  
CONECT   50   49   52   53                                                  
CONECT   51   49                                                            
CONECT   52   48   50   54                                                  
CONECT   53   50                                                            
CONECT   54   52                                                            
CONECT   55   48                                                            
CONECT   56    9   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   65                                                  
CONECT   61   56   60                                                       
CONECT   62   57                                                            
CONECT   63   59                                                            
CONECT   64   46   58                                                       
CONECT   65   60   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   11                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

COMPND    HMDB0033580
HETATM    1  C1  UNL     1      12.199   1.593   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.923   1.271  -0.675  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.337   0.103  -0.183  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.030  -0.072  -0.626  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.470  -1.235  -0.100  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.473  -0.917   0.764  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.148  -1.597   0.515  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.654  -1.279  -0.767  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.150  -1.207   1.590  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.989  -0.933   0.981  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.876  -1.695   1.300  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.417  -2.677   0.301  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.470  -4.017   0.792  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.040  -2.510  -0.256  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.621  -1.035  -0.292  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.632  -0.383  -1.140  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.598  -0.614   1.157  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.022   0.717   1.223  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.184   1.080   0.392  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.304   0.453  -0.960  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.584   1.302  -1.992  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.803  -0.943  -0.791  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.757  -1.549   0.200  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.188  -1.435  -0.144  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.623  -0.495  -0.945  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.109  -0.469  -1.220  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.543  -1.686  -1.933  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.555  -1.552  -2.999  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.980  -1.721  -2.496  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.354  -2.757  -3.947  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.363  -0.336  -3.812  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.095   0.911  -3.077  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.656   0.819  -1.660  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.908   1.157  -0.835  1.00  0.00           C  
HETATM   35  O6  UNL     1      -8.028   1.266  -1.326  1.00  0.00           O  
HETATM   36  O7  UNL     1      -6.687   1.331   0.501  1.00  0.00           O  
HETATM   37  C30 UNL     1      -7.718   1.644   1.418  1.00  0.00           C  
HETATM   38  O8  UNL     1      -7.758   0.766   2.453  1.00  0.00           O  
HETATM   39  C31 UNL     1      -8.926   0.878   3.171  1.00  0.00           C  
HETATM   40  C32 UNL     1      -8.562   0.656   4.630  1.00  0.00           C  
HETATM   41  O9  UNL     1      -7.999  -0.604   4.805  1.00  0.00           O  
HETATM   42  C33 UNL     1      -9.632   2.168   2.955  1.00  0.00           C  
HETATM   43  O10 UNL     1     -10.562   2.443   3.958  1.00  0.00           O  
HETATM   44  C34 UNL     1      -8.738   3.357   2.823  1.00  0.00           C  
HETATM   45  O11 UNL     1      -9.503   4.382   2.228  1.00  0.00           O  
HETATM   46  C35 UNL     1      -7.529   3.054   1.966  1.00  0.00           C  
HETATM   47  O12 UNL     1      -7.386   3.988   0.924  1.00  0.00           O  
HETATM   48  C36 UNL     1      -4.724   1.929  -1.216  1.00  0.00           C  
HETATM   49  C37 UNL     1      -3.307   1.808  -1.608  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.704   0.441  -1.537  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.544   0.022  -3.017  1.00  0.00           C  
HETATM   52  C40 UNL     1       1.865  -0.782   1.928  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.461  -1.395   3.304  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.537   0.480   2.413  1.00  0.00           C  
HETATM   55  O13 UNL     1       1.734   1.395   3.027  1.00  0.00           O  
HETATM   56  O14 UNL     1       5.741  -0.117   2.277  1.00  0.00           O  
HETATM   57  C43 UNL     1       6.795  -0.572   3.069  1.00  0.00           C  
HETATM   58  C44 UNL     1       6.364  -1.302   4.249  1.00  0.00           C  
HETATM   59  O15 UNL     1       5.148  -1.449   4.497  1.00  0.00           O  
HETATM   60  O16 UNL     1       7.235  -1.880   5.173  1.00  0.00           O  
HETATM   61  C45 UNL     1       7.820  -1.314   2.216  1.00  0.00           C  
HETATM   62  O17 UNL     1       9.116  -0.981   2.536  1.00  0.00           O  
HETATM   63  C46 UNL     1       8.949   0.060  -2.099  1.00  0.00           C  
HETATM   64  O18 UNL     1       8.082  -0.901  -2.634  1.00  0.00           O  
HETATM   65  C47 UNL     1      10.308  -0.003  -2.723  1.00  0.00           C  
HETATM   66  O19 UNL     1      10.158   0.251  -4.104  1.00  0.00           O  
HETATM   67  C48 UNL     1      11.110   1.167  -2.181  1.00  0.00           C  
HETATM   68  O20 UNL     1      10.803   2.361  -2.795  1.00  0.00           O  
HETATM   69  H1  UNL     1      12.058   1.238   1.121  1.00  0.00           H  
HETATM   70  H2  UNL     1      12.276   2.700   0.138  1.00  0.00           H  
HETATM   71  H3  UNL     1      13.062   1.132  -0.418  1.00  0.00           H  
HETATM   72  H4  UNL     1      10.209   2.096  -0.494  1.00  0.00           H  
HETATM   73  H5  UNL     1       8.469   0.800  -0.165  1.00  0.00           H  
HETATM   74  H6  UNL     1       7.301   0.189   0.841  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.351  -2.684   0.504  1.00  0.00           H  
HETATM   76  H8  UNL     1       5.302  -2.090  -1.211  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.111  -2.097   2.290  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.303  -2.339   2.136  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.105  -2.790  -0.590  1.00  0.00           H  
HETATM   80  H12 UNL     1       1.556  -4.321   1.017  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.357  -3.122   0.330  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.955  -2.859  -1.305  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.101   0.547  -0.723  1.00  0.00           H  
HETATM   84  H16 UNL     1       2.566  -1.015  -1.300  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.308  -0.276  -2.201  1.00  0.00           H  
HETATM   86  H18 UNL     1      -0.028  -1.466   1.590  1.00  0.00           H  
HETATM   87  H19 UNL     1      -0.314   0.912   2.277  1.00  0.00           H  
HETATM   88  H20 UNL     1       0.794   1.454   0.991  1.00  0.00           H  
HETATM   89  H21 UNL     1      -2.141   0.947   0.926  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.147   2.194   0.214  1.00  0.00           H  
HETATM   91  H23 UNL     1       0.328   1.796  -1.628  1.00  0.00           H  
HETATM   92  H24 UNL     1      -1.226   2.229  -2.210  1.00  0.00           H  
HETATM   93  H25 UNL     1      -0.538   0.857  -2.993  1.00  0.00           H  
HETATM   94  H26 UNL     1      -0.834  -1.588  -1.685  1.00  0.00           H  
HETATM   95  H27 UNL     1      -1.585  -2.625   0.386  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.748  -0.997   1.206  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.926  -2.162   0.282  1.00  0.00           H  
HETATM   98  H30 UNL     1      -5.527  -0.593  -0.156  1.00  0.00           H  
HETATM   99  H31 UNL     1      -5.968  -2.474  -1.217  1.00  0.00           H  
HETATM  100  H32 UNL     1      -4.651  -2.242  -2.348  1.00  0.00           H  
HETATM  101  H33 UNL     1      -8.320  -2.799  -2.549  1.00  0.00           H  
HETATM  102  H34 UNL     1      -8.714  -1.155  -3.104  1.00  0.00           H  
HETATM  103  H35 UNL     1      -8.037  -1.477  -1.408  1.00  0.00           H  
HETATM  104  H36 UNL     1      -5.408  -2.714  -4.481  1.00  0.00           H  
HETATM  105  H37 UNL     1      -7.255  -2.923  -4.555  1.00  0.00           H  
HETATM  106  H38 UNL     1      -6.302  -3.646  -3.252  1.00  0.00           H  
HETATM  107  H39 UNL     1      -5.524  -0.541  -4.529  1.00  0.00           H  
HETATM  108  H40 UNL     1      -7.317  -0.214  -4.424  1.00  0.00           H  
HETATM  109  H41 UNL     1      -5.305   1.496  -3.652  1.00  0.00           H  
HETATM  110  H42 UNL     1      -6.997   1.593  -3.195  1.00  0.00           H  
HETATM  111  H43 UNL     1      -8.663   1.680   0.848  1.00  0.00           H  
HETATM  112  H44 UNL     1      -9.575   0.015   2.835  1.00  0.00           H  
HETATM  113  H45 UNL     1      -7.858   1.417   4.986  1.00  0.00           H  
HETATM  114  H46 UNL     1      -9.526   0.658   5.195  1.00  0.00           H  
HETATM  115  H47 UNL     1      -7.010  -0.495   4.986  1.00  0.00           H  
HETATM  116  H48 UNL     1     -10.243   2.089   2.017  1.00  0.00           H  
HETATM  117  H49 UNL     1     -10.232   3.114   4.606  1.00  0.00           H  
HETATM  118  H50 UNL     1      -8.402   3.775   3.808  1.00  0.00           H  
HETATM  119  H51 UNL     1      -9.493   4.276   1.249  1.00  0.00           H  
HETATM  120  H52 UNL     1      -6.624   3.131   2.574  1.00  0.00           H  
HETATM  121  H53 UNL     1      -6.426   4.088   0.673  1.00  0.00           H  
HETATM  122  H54 UNL     1      -4.854   2.024  -0.100  1.00  0.00           H  
HETATM  123  H55 UNL     1      -5.138   2.865  -1.671  1.00  0.00           H  
HETATM  124  H56 UNL     1      -3.197   2.302  -2.621  1.00  0.00           H  
HETATM  125  H57 UNL     1      -2.762   2.547  -0.942  1.00  0.00           H  
HETATM  126  H58 UNL     1      -1.767  -0.709  -3.187  1.00  0.00           H  
HETATM  127  H59 UNL     1      -3.491  -0.460  -3.364  1.00  0.00           H  
HETATM  128  H60 UNL     1      -2.447   0.936  -3.653  1.00  0.00           H  
HETATM  129  H61 UNL     1       2.306  -1.401   3.989  1.00  0.00           H  
HETATM  130  H62 UNL     1       1.063  -2.425   3.086  1.00  0.00           H  
HETATM  131  H63 UNL     1       0.641  -0.773   3.714  1.00  0.00           H  
HETATM  132  H64 UNL     1       3.245   0.133   3.233  1.00  0.00           H  
HETATM  133  H65 UNL     1       3.236   0.912   1.672  1.00  0.00           H  
HETATM  134  H66 UNL     1       1.955   2.327   2.889  1.00  0.00           H  
HETATM  135  H67 UNL     1       7.328   0.351   3.422  1.00  0.00           H  
HETATM  136  H68 UNL     1       7.346  -2.882   5.269  1.00  0.00           H  
HETATM  137  H69 UNL     1       7.643  -2.394   2.261  1.00  0.00           H  
HETATM  138  H70 UNL     1       9.663  -1.817   2.476  1.00  0.00           H  
HETATM  139  H71 UNL     1       8.525   1.055  -2.358  1.00  0.00           H  
HETATM  140  H72 UNL     1       7.730  -0.520  -3.497  1.00  0.00           H  
HETATM  141  H73 UNL     1      10.848  -0.931  -2.539  1.00  0.00           H  
HETATM  142  H74 UNL     1      10.306   1.211  -4.322  1.00  0.00           H  
HETATM  143  H75 UNL     1      12.177   0.943  -2.360  1.00  0.00           H  
HETATM  144  H76 UNL     1      11.084   3.147  -2.302  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   67   72
CONECT    3    4
CONECT    4    5   63   73
CONECT    5    6
CONECT    6    7   61   74
CONECT    7    8    9   75
CONECT    8   76
CONECT    9   10   56   77
CONECT   10   11
CONECT   11   12   52   78
CONECT   12   13   14   79
CONECT   13   80
CONECT   14   15   81   82
CONECT   15   16   17   22
CONECT   16   83   84   85
CONECT   17   18   52   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   22   50
CONECT   21   91   92   93
CONECT   22   23   94
CONECT   23   24   95   96
CONECT   24   25   25   97
CONECT   25   26   50
CONECT   26   27   33   98
CONECT   27   28   99  100
CONECT   28   29   30   31
CONECT   29  101  102  103
CONECT   30  104  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34   48
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   46  111
CONECT   38   39
CONECT   39   40   42  112
CONECT   40   41  113  114
CONECT   41  115
CONECT   42   43   44  116
CONECT   43  117
CONECT   44   45   46  118
CONECT   45  119
CONECT   46   47  120
CONECT   47  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51
CONECT   51  126  127  128
CONECT   52   53   54
CONECT   53  129  130  131
CONECT   54   55  132  133
CONECT   55  134
CONECT   56   57
CONECT   57   58   61  135
CONECT   58   59   59   60
CONECT   60  136
CONECT   61   62  137
CONECT   62  138
CONECT   63   64   65  139
CONECT   64  140
CONECT   65   66   67  141
CONECT   66  142
CONECT   67   68  143
CONECT   68  144
END
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SMILES for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)CO)OC(C2O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0033580 (28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide])

InChI=1S/C48H76O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
28-Glucosylarjunolic acid 3-[rhamnosyl-(1->3)-glucuronide]Generator
3,5-Dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC48H76O20
Average Molecular Weight973.105
Monoisotopic Molecular Weight972.492994872
IUPAC Name3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number214840-33-2
SMILES
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)CO)OC(C2O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)
InChI KeyHELVNAROXHFAIE-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
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen 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 Solubility0.6 g/LALOGPS
logP1.08ALOGPS
logP-0.2ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area332.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity232.34 m³·mol⁻¹ChemAxon
Polarizability103.46 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+H]+295.7630932474
DeepCCS[M-H]-293.59830932474
DeepCCS[M-2H]-327.04530932474
DeepCCS[M+Na]+301.67330932474
AllCCS[M+H]+300.832859911
AllCCS[M+H-H2O]+301.232859911
AllCCS[M+NH4]+300.532859911
AllCCS[M+Na]+300.332859911
AllCCS[M-H]-266.632859911
AllCCS[M+Na-2H]-272.832859911
AllCCS[M+HCOO]-279.532859911

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, 2022.5.98 minutes32390414
Predicted by Siyang on May 30, 202215.4628 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid197.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3171.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid154.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid463.7 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 Acid725.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)632.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1039.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid612.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1713.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate346.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water45.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 10V, Positive-QTOFsplash10-0btc-0300309666-dae8a8270e85b76b8aa12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 20V, Positive-QTOFsplash10-0lz9-0200309241-6a24fcc57cbf51a16f412016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 40V, Positive-QTOFsplash10-08g0-1400609021-2a1264d37825d7f13f7b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 10V, Negative-QTOFsplash10-0zml-1300003569-bc124cba712035caad282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 20V, Negative-QTOFsplash10-0nna-4700009554-6bc820dde414f8ab7cce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 40V, Negative-QTOFsplash10-01r2-9800228400-a4e8466cb0b181c8e4c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 10V, Positive-QTOFsplash10-05fr-0000011239-c7f4ded12276541983912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 20V, Positive-QTOFsplash10-0ar0-0200007091-1f30ccedb91cae7bf3fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 40V, Positive-QTOFsplash10-003l-9517302134-e9707a91369f4870e89a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 10V, Negative-QTOFsplash10-00di-0100000129-010971ead43e5a1006362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 20V, Negative-QTOFsplash10-0ul0-3200003396-2836277ca6a444449b9e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 40V, Negative-QTOFsplash10-0pdm-6100006791-b4f8d04c40ded7c18f3a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011655
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751459
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.