Hmdb loader

Showing metabocard for Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] (HMDB0033405)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:07:39 UTC
Update Date2022-03-07 02:53:42 UTC
HMDB IDHMDB0033405
Secondary Accession Numbers
  • HMDB33405
Metabolite Identification
Common NameQuillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
DescriptionQuillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-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 small amount of articles have been published on Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide].
Structure
Data?1563862401
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])


  Mrv0541 02241209392D          

 68 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])

HMDB0033405
     RDKit          3D
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
142149  0  0  0  0  0  0  0  0999 V2000
   -5.4215   -3.2376   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381   -2.8046   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -1.5270   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -1.4490    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -0.1401    1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    0.1211    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    0.7215    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6548    1.5033    3.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.6364    4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6166    1.9135    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])


  Mrv0541 02241209392D          

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M  END
> <DATABASE_ID>
HMDB0033405

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)

> <INCHI_KEY>
QRMHDTDMGJTOJK-UHFFFAOYSA-N

> <FORMULA>
C48H74O20

> <MOLECULAR_WEIGHT>
971.0892

> <EXACT_MASS>
970.477344808

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
102.60872164898342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.4517762806666666

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.630437485398158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.298107200840931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505496763774

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
231.49540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])

HMDB0033405
     RDKit          3D
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
142149  0  0  0  0  0  0  0  0999 V2000
   -5.4215   -3.2376   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381   -2.8046   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -1.5270   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -1.4490    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -0.1401    1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    0.1211    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    0.7215    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    1.5226    3.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.5033    3.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.6364    4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    0.6583    3.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -0.2396    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    2.3066    2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    1.7044    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    0.7883    1.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    1.1493    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.4686    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.9135    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.9483   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    1.7683   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.2148   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -1.3786    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.3441    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.8272   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.7672   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.5925   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.9136   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    0.5918   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.1666   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -0.4012   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493    0.4294   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    0.3837   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    0.0493   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    1.7318    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309   -0.6448    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   -1.9575    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697   -1.8628    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -2.6168   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -3.6541   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -2.2589   -2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054   -2.4537    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.7547    2.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -2.3039    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -0.8576    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -0.2115    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    0.1380   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -1.1696   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    0.5385   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    0.0421   -2.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.0720    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.0499    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.9359   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290    1.6952   -1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421    2.8253   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788    2.3953   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2337    1.5430   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    3.7532   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    3.6362   -3.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    3.5331   -2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    4.7075   -3.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    3.2016   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    4.2625   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787   -2.0425    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644   -1.0796    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240   -3.2691    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9469   -4.2293    2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574   -3.8359   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9725   -4.7903   -0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -3.2943   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -4.2510   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.5180   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978   -2.8207   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -2.0816    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.7972    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336   -0.1439    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.0341    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    2.2120    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.9032    5.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    2.5563    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    2.1106    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.6687    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    2.3536    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    2.9366    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    2.0282    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.2415   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.1640   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.6478   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.5711   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -2.3492   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.5751    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.7915    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -2.3881    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -1.9276   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.4650   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -2.8005   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    1.2233    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    2.0274   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.3370   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    1.0637   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756   -0.0212    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4344    0.1444   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    1.4792   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -0.9845   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6067    0.8012   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    0.1196   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907    2.5101   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    1.8103    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823    1.7747    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495   -0.2320    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202   -0.8230    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921   -2.6754    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923   -2.3109   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3707   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -3.5284    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -2.2470    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -2.6027    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -2.9794    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    0.4275    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.9669    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.4213    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -2.0557   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2154   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 16 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 20 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 22 90  1  0
 23 91  1  0
 23 92  1  0
 25 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 28 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 33103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 40113  1  0
 41114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 50125  1  0
 52126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 57131  1  0
 58132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
 64138  1  0
 65139  1  0
 66140  1  0
 67141  1  0
 68142  1  0
M  END
Download

PDB for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-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  C   UNK     0      -1.296  -1.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.296  -2.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.036  -0.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.036  -3.653   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.631  -3.653   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.371  -1.343   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.371  -2.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.952  -4.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.027  -4.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.965  -2.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.705  -3.653   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.500  -6.279   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.705  -0.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.371   0.196   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.037  -2.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.037  -1.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.705   0.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.372  -0.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.372   0.966   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.704  -1.343   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.372  -2.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.037   1.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.704   1.736   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.038  -0.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.038   0.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.704   3.276   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.373  -1.343   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.373   1.736   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.771  -0.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.373   3.276   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.582  -1.287   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.033   0.848   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.038   4.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.048   5.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.029   5.226   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.965  -1.343   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.297  -3.653   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.297  -0.574   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.631  -0.574   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.632  -1.343   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.297   1.428   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.665  -2.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.079  -0.817   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.105  -3.679   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.105  -5.193   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.460  -2.883   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.631   0.966   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.032   2.429   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.032   3.969   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.364   1.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.364   4.739   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.699   3.969   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.699   2.429   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.033   4.739   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.033   1.659   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.364   0.119   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.965   1.736   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.296   1.736   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.965   3.276   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.631   4.046   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.297   4.046   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.296   3.276   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.631   5.586   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.036   4.046   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.036   0.966   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.364   6.279   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.807  -2.678   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.297   5.586   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    8    9                                             
CONECT    5    2   10                                                       
CONECT    6    3    7   13   14                                             
CONECT    7    4    6   11                                                  
CONECT    8    4                                                            
CONECT    9    4   12                                                       
CONECT   10    5   36   37                                                  
CONECT   11    7   15                                                       
CONECT   12    9                                                            
CONECT   13    6   16   17                                                  
CONECT   14    6                                                            
CONECT   15   11   16                                                       
CONECT   16   13   15   18   67                                             
CONECT   17   13   22                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   22   23                                                  
CONECT   20   18   24                                                       
CONECT   21   18                                                            
CONECT   22   17   19                                                       
CONECT   23   19   25   26                                                  
CONECT   24   20   25   27                                                  
CONECT   25   23   24   28   29                                             
CONECT   26   23   33                                                       
CONECT   27   24                                                            
CONECT   28   25   30                                                       
CONECT   29   25   31   32                                                  
CONECT   30   28   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   26   30   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   10   38   39                                                  
CONECT   37   10   42                                                       
CONECT   38   36   40   41                                                  
CONECT   39   36   47                                                       
CONECT   40   38   42   43                                                  
CONECT   41   38   48                                                       
CONECT   42   37   40   44                                                  
CONECT   43   40                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   57   58                                                  
CONECT   48   41   49   50                                                  
CONECT   49   48   51                                                       
CONECT   50   48   53   56                                                  
CONECT   51   49   52   66                                                  
CONECT   52   51   53   54                                                  
CONECT   53   50   52   55                                                  
CONECT   54   52                                                            
CONECT   55   53                                                            
CONECT   56   50                                                            
CONECT   57   47   59                                                       
CONECT   58   47   62   65                                                  
CONECT   59   57   60   61                                                  
CONECT   60   59   62   63                                                  
CONECT   61   59   68                                                       
CONECT   62   58   60   64                                                  
CONECT   63   60                                                            
CONECT   64   62                                                            
CONECT   65   58                                                            
CONECT   66   51                                                            
CONECT   67   16                                                            
CONECT   68   61                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])

COMPND    HMDB0033405
HETATM    1  C1  UNL     1      -5.422  -3.238  -1.654  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.738  -2.805  -1.052  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.709  -1.527  -0.558  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.220  -1.449   0.724  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.031  -0.140   1.127  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.769   0.121   1.649  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.847   0.721   3.011  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.988   1.523   3.173  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.655   1.503   3.434  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.651   0.636   4.122  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.439   0.658   3.879  1.00  0.00           O  
HETATM   12  O5  UNL     1      -3.108  -0.240   5.086  1.00  0.00           O  
HETATM   13  O6  UNL     1      -3.132   2.307   2.470  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.874   1.704   1.254  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.829   0.788   1.317  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.754   1.149   0.533  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.465   1.469   1.383  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.617   1.914   0.528  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.933   0.948  -0.611  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.677   1.768  -1.888  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.993  -0.215  -0.690  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.317  -1.379   0.152  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.662  -1.344   0.832  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.683  -0.827  -0.131  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.753  -1.767  -1.303  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.360   0.593  -0.498  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.221   0.914  -1.715  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.651   0.592  -1.328  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.994  -0.167  -0.331  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.449  -0.401  -0.055  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.349   0.429  -0.889  1.00  0.00           C  
HETATM   32  C25 UNL     1       9.753   0.384  -0.288  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.795   0.049  -1.329  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.028   1.732   0.337  1.00  0.00           C  
HETATM   35  C28 UNL     1       9.831  -0.645   0.818  1.00  0.00           C  
HETATM   36  C29 UNL     1       9.243  -1.957   0.424  1.00  0.00           C  
HETATM   37  C30 UNL     1       7.770  -1.863   0.021  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.554  -2.617  -1.212  1.00  0.00           C  
HETATM   39  O8  UNL     1       6.855  -3.654  -1.202  1.00  0.00           O  
HETATM   40  O9  UNL     1       8.088  -2.259  -2.446  1.00  0.00           O  
HETATM   41  C32 UNL     1       6.905  -2.454   1.113  1.00  0.00           C  
HETATM   42  O10 UNL     1       7.229  -1.755   2.278  1.00  0.00           O  
HETATM   43  C33 UNL     1       5.471  -2.304   0.803  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.029  -0.858   0.585  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.998  -0.211   1.930  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.462   0.138  -0.515  1.00  0.00           C  
HETATM   47  C37 UNL     1      -1.184  -1.170  -0.151  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.090   0.539  -1.815  1.00  0.00           C  
HETATM   49  O11 UNL     1      -0.791   0.042  -2.874  1.00  0.00           O  
HETATM   50  C39 UNL     1      -4.090   1.072   0.655  1.00  0.00           C  
HETATM   51  O12 UNL     1      -5.026   2.050   0.326  1.00  0.00           O  
HETATM   52  C40 UNL     1      -5.296   1.936  -1.042  1.00  0.00           C  
HETATM   53  O13 UNL     1      -6.629   1.695  -1.223  1.00  0.00           O  
HETATM   54  C41 UNL     1      -7.442   2.825  -1.215  1.00  0.00           C  
HETATM   55  C42 UNL     1      -8.879   2.395  -1.406  1.00  0.00           C  
HETATM   56  O14 UNL     1      -9.234   1.543  -0.371  1.00  0.00           O  
HETATM   57  C43 UNL     1      -7.115   3.753  -2.364  1.00  0.00           C  
HETATM   58  O15 UNL     1      -8.030   3.636  -3.406  1.00  0.00           O  
HETATM   59  C44 UNL     1      -5.694   3.533  -2.849  1.00  0.00           C  
HETATM   60  O16 UNL     1      -5.246   4.708  -3.428  1.00  0.00           O  
HETATM   61  C45 UNL     1      -4.784   3.202  -1.680  1.00  0.00           C  
HETATM   62  O17 UNL     1      -4.756   4.263  -0.772  1.00  0.00           O  
HETATM   63  C46 UNL     1      -7.279  -2.043   1.657  1.00  0.00           C  
HETATM   64  O18 UNL     1      -8.264  -1.080   1.856  1.00  0.00           O  
HETATM   65  C47 UNL     1      -7.924  -3.269   1.103  1.00  0.00           C  
HETATM   66  O19 UNL     1      -7.947  -4.229   2.136  1.00  0.00           O  
HETATM   67  C48 UNL     1      -7.157  -3.836  -0.043  1.00  0.00           C  
HETATM   68  O20 UNL     1      -7.972  -4.790  -0.678  1.00  0.00           O  
HETATM   69  H1  UNL     1      -5.482  -3.294  -2.770  1.00  0.00           H  
HETATM   70  H2  UNL     1      -5.132  -4.251  -1.309  1.00  0.00           H  
HETATM   71  H3  UNL     1      -4.642  -2.518  -1.320  1.00  0.00           H  
HETATM   72  H4  UNL     1      -7.498  -2.821  -1.889  1.00  0.00           H  
HETATM   73  H5  UNL     1      -5.316  -2.082   0.882  1.00  0.00           H  
HETATM   74  H6  UNL     1      -4.171  -0.797   1.635  1.00  0.00           H  
HETATM   75  H7  UNL     1      -4.934  -0.144   3.732  1.00  0.00           H  
HETATM   76  H8  UNL     1      -6.807   1.034   2.907  1.00  0.00           H  
HETATM   77  H9  UNL     1      -4.033   2.212   4.247  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.552  -0.903   5.580  1.00  0.00           H  
HETATM   79  H11 UNL     1      -2.607   2.556   0.565  1.00  0.00           H  
HETATM   80  H12 UNL     1      -1.051   2.111   0.017  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.702   0.669   2.104  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.178   2.354   1.998  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.390   2.937   0.190  1.00  0.00           H  
HETATM   84  H16 UNL     1       2.493   2.028   1.228  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.651   2.241  -1.840  1.00  0.00           H  
HETATM   86  H18 UNL     1       1.722   1.164  -2.792  1.00  0.00           H  
HETATM   87  H19 UNL     1       2.343   2.648  -1.964  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.042  -0.571  -1.771  1.00  0.00           H  
HETATM   89  H21 UNL     1       1.327  -2.349  -0.434  1.00  0.00           H  
HETATM   90  H22 UNL     1       0.592  -1.575   0.977  1.00  0.00           H  
HETATM   91  H23 UNL     1       2.565  -0.791   1.762  1.00  0.00           H  
HETATM   92  H24 UNL     1       2.955  -2.388   1.106  1.00  0.00           H  
HETATM   93  H25 UNL     1       4.788  -1.928  -1.667  1.00  0.00           H  
HETATM   94  H26 UNL     1       3.177  -1.465  -2.184  1.00  0.00           H  
HETATM   95  H27 UNL     1       3.374  -2.801  -1.043  1.00  0.00           H  
HETATM   96  H28 UNL     1       3.873   1.223   0.297  1.00  0.00           H  
HETATM   97  H29 UNL     1       4.253   2.027  -1.882  1.00  0.00           H  
HETATM   98  H30 UNL     1       3.995   0.337  -2.599  1.00  0.00           H  
HETATM   99  H31 UNL     1       6.394   1.064  -1.995  1.00  0.00           H  
HETATM  100  H32 UNL     1       7.576  -0.021   1.009  1.00  0.00           H  
HETATM  101  H33 UNL     1       8.434   0.144  -1.934  1.00  0.00           H  
HETATM  102  H34 UNL     1       7.954   1.479  -0.846  1.00  0.00           H  
HETATM  103  H35 UNL     1      11.161  -0.985  -1.194  1.00  0.00           H  
HETATM  104  H36 UNL     1      11.607   0.801  -1.241  1.00  0.00           H  
HETATM  105  H37 UNL     1      10.357   0.120  -2.353  1.00  0.00           H  
HETATM  106  H38 UNL     1       9.791   2.510  -0.428  1.00  0.00           H  
HETATM  107  H39 UNL     1       9.348   1.810   1.221  1.00  0.00           H  
HETATM  108  H40 UNL     1      11.082   1.775   0.665  1.00  0.00           H  
HETATM  109  H41 UNL     1       9.450  -0.232   1.774  1.00  0.00           H  
HETATM  110  H42 UNL     1      10.920  -0.823   0.991  1.00  0.00           H  
HETATM  111  H43 UNL     1       9.392  -2.675   1.252  1.00  0.00           H  
HETATM  112  H44 UNL     1       9.792  -2.311  -0.467  1.00  0.00           H  
HETATM  113  H45 UNL     1       7.525  -2.371  -3.278  1.00  0.00           H  
HETATM  114  H46 UNL     1       7.130  -3.528   1.281  1.00  0.00           H  
HETATM  115  H47 UNL     1       7.056  -2.247   3.094  1.00  0.00           H  
HETATM  116  H48 UNL     1       4.913  -2.603   1.753  1.00  0.00           H  
HETATM  117  H49 UNL     1       5.076  -2.979   0.046  1.00  0.00           H  
HETATM  118  H50 UNL     1       4.148   0.427   2.147  1.00  0.00           H  
HETATM  119  H51 UNL     1       5.042  -0.967   2.770  1.00  0.00           H  
HETATM  120  H52 UNL     1       5.919   0.421   2.105  1.00  0.00           H  
HETATM  121  H53 UNL     1      -0.657  -2.056  -0.553  1.00  0.00           H  
HETATM  122  H54 UNL     1      -2.200  -1.215  -0.648  1.00  0.00           H  
HETATM  123  H55 UNL     1      -1.399  -1.246   0.919  1.00  0.00           H  
HETATM  124  H56 UNL     1      -1.850   1.311  -1.809  1.00  0.00           H  
HETATM  125  H57 UNL     1      -3.814   0.484  -0.222  1.00  0.00           H  
HETATM  126  H58 UNL     1      -4.716   1.101  -1.495  1.00  0.00           H  
HETATM  127  H59 UNL     1      -7.357   3.398  -0.274  1.00  0.00           H  
HETATM  128  H60 UNL     1      -9.549   3.284  -1.433  1.00  0.00           H  
HETATM  129  H61 UNL     1      -8.957   1.882  -2.387  1.00  0.00           H  
HETATM  130  H62 UNL     1      -8.896   1.906   0.486  1.00  0.00           H  
HETATM  131  H63 UNL     1      -7.174   4.791  -1.988  1.00  0.00           H  
HETATM  132  H64 UNL     1      -8.428   4.491  -3.643  1.00  0.00           H  
HETATM  133  H65 UNL     1      -5.685   2.666  -3.526  1.00  0.00           H  
HETATM  134  H66 UNL     1      -4.532   5.102  -2.896  1.00  0.00           H  
HETATM  135  H67 UNL     1      -3.744   3.044  -1.997  1.00  0.00           H  
HETATM  136  H68 UNL     1      -4.626   3.956   0.155  1.00  0.00           H  
HETATM  137  H69 UNL     1      -6.820  -2.218   2.659  1.00  0.00           H  
HETATM  138  H70 UNL     1      -8.071  -0.264   1.336  1.00  0.00           H  
HETATM  139  H71 UNL     1      -9.002  -3.107   0.841  1.00  0.00           H  
HETATM  140  H72 UNL     1      -8.785  -4.745   2.135  1.00  0.00           H  
HETATM  141  H73 UNL     1      -6.289  -4.433   0.356  1.00  0.00           H  
HETATM  142  H74 UNL     1      -8.927  -4.545  -0.579  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   50   74
CONECT    7    8    9   75
CONECT    8   76
CONECT    9   10   13   77
CONECT   10   11   11   12
CONECT   12   78
CONECT   13   14
CONECT   14   15   50   79
CONECT   15   16
CONECT   16   17   46   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   21   26
CONECT   20   85   86   87
CONECT   21   22   46   88
CONECT   22   23   89   90
CONECT   23   24   91   92
CONECT   24   25   26   44
CONECT   25   93   94   95
CONECT   26   27   96
CONECT   27   28   97   98
CONECT   28   29   29   99
CONECT   29   30   44
CONECT   30   31   37  100
CONECT   31   32  101  102
CONECT   32   33   34   35
CONECT   33  103  104  105
CONECT   34  106  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38   41
CONECT   38   39   39   40
CONECT   40  113
CONECT   41   42   43  114
CONECT   42  115
CONECT   43   44  116  117
CONECT   44   45
CONECT   45  118  119  120
CONECT   46   47   48
CONECT   47  121  122  123
CONECT   48   49   49  124
CONECT   50   51  125
CONECT   51   52
CONECT   52   53   61  126
CONECT   53   54
CONECT   54   55   57  127
CONECT   55   56  128  129
CONECT   56  130
CONECT   57   58   59  131
CONECT   58  132
CONECT   59   60   61  133
CONECT   60  134
CONECT   61   62  135
CONECT   62  136
CONECT   63   64   65  137
CONECT   64  138
CONECT   65   66   67  139
CONECT   66  140
CONECT   67   68  141
CONECT   68  142
END
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SMILES for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])

CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0033405 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide])

InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quillaate 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]Generator
6-[(8a-Carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC48H74O20
Average Molecular Weight971.0892
Monoisotopic Molecular Weight970.477344808
IUPAC Name6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number210426-59-8
SMILES
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)
InChI KeyQRMHDTDMGJTOJK-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
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aldehyde
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP1.65ALOGPS
logP0.45ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area329.12 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.5 m³·mol⁻¹ChemAxon
Polarizability102.61 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]+301.48730932474
DeepCCS[M-H]-299.59230932474
DeepCCS[M-2H]-333.22630932474
DeepCCS[M+Na]+307.33830932474
AllCCS[M+H]+296.832859911
AllCCS[M+H-H2O]+297.232859911
AllCCS[M+NH4]+296.532859911
AllCCS[M+Na]+296.432859911
AllCCS[M-H]-263.632859911
AllCCS[M+Na-2H]-269.732859911
AllCCS[M+HCOO]-276.432859911

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, 2022.6.08 minutes32390414
Predicted by Siyang on May 30, 202215.5886 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid182.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3426.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid192.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid487.1 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 Acid763.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)509.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1065.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid660.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1859.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid445.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate308.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water20.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 10V, Positive-QTOFsplash10-0pvu-0100901567-b126462c1d6148319cf82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 20V, Positive-QTOFsplash10-07br-0100903231-18558f1f98ecacf1c3432016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 40V, Positive-QTOFsplash10-03dr-2203908131-570e65eac09e10b022d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 10V, Negative-QTOFsplash10-0170-2400500349-26aeb4c475838fcc19712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 20V, Negative-QTOFsplash10-01ri-1700901533-c7b29688ef366d43b1b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 40V, Negative-QTOFsplash10-01rl-5800901200-d6c05f844dd26481c4ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 10V, Positive-QTOFsplash10-05i0-0100001259-9be33306e2db31918f1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 20V, Positive-QTOFsplash10-08fr-0601507293-4bf381b9b3fcb93ed78f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 40V, Positive-QTOFsplash10-06xy-9502203365-c6d862ad5fbe5f1e7de42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 10V, Negative-QTOFsplash10-014i-0000000119-e65177098205d9e331272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 20V, Negative-QTOFsplash10-0a4i-6300000489-fb255d7af36dcd0e19e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] 40V, Negative-QTOFsplash10-08i0-3000000921-f66a4e4c68dd826d090b2021-09-22Wishart 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 IDFDB011439
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76401230
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.