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Showing metabocard for Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] (HMDB0033157)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:04 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033157
Secondary Accession Numbers
  • HMDB33157
Metabolite Identification
Common NameProtoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide]
DescriptionProtoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(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 Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide].
Structure
Data?1563862360
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])


  Mrv0541 02241209492D          

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M  END
Download

3D MOL for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])

HMDB0033157
     RDKit          3D
Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-g...
163172  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])


  Mrv0541 02241209492D          

 77 86  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033157

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68)

> <INCHI_KEY>
PDEIVZBSQXMHKN-UHFFFAOYSA-N

> <FORMULA>
C54H86O23

> <MOLECULAR_WEIGHT>
1103.2468

> <EXACT_MASS>
1102.555989058

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
116.96562143009623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.2248652570000004

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.796749489273202

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.326808304516198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067030001957

> <JCHEM_POLAR_SURFACE_AREA>
359.97

> <JCHEM_REFRACTIVITY>
259.44310000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])

HMDB0033157
     RDKit          3D
Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-g...
163172  0  0  0  0  0  0  0  0999 V2000
    0.8063   -5.9567   -2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -5.0449   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -4.0875   -2.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -3.2024   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -2.1042   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.9574   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.7087    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.8566    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.1850    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -1.1644   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -1.1730    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.2412    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.7640   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    0.9267    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    2.2733    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.0252    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    0.9222    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -0.1523    3.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.3707    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779   -0.9162    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275   -0.8387    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738    0.5225    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8903    0.2316    1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2082    2.1543    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1653    2.7505   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7689    2.4981   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6888    1.0303   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1806    0.8769   -3.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1102    0.4596   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8187    0.2982   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1843    1.2217   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3184    3.1660    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7494    4.2926    1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    2.8481    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607    1.3643    1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4253    1.2895    3.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.9753    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.3167    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.9609    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    0.1180    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.6990    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    0.0158    3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.6251    4.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    1.3844    3.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.3667    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -0.4595    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.7529    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.1715    2.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    0.1255    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   -0.9279    4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -1.0183    5.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.0409    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595   -1.1574    2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0428    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762   -0.0895   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    1.0589   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    0.9068   -2.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    2.1942   -2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    2.2489   -4.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    1.4342   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    3.2393   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9654    4.2746   -2.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1400    2.7415   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    3.6801   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9828    1.4507   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973    1.4837    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -1.0190    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -2.2787    1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.1175    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -3.4632    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -2.8122   -2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.4340   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -3.0330   -4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -2.8844   -4.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -4.4198   -4.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -5.2596   -5.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -6.1388   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -6.9904   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -5.6041   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -5.7065   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -3.7235   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.8197    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -0.0562   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.2775   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -2.1971   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.0899   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -1.8122   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.6646    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9433    3.0083    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5246    2.9256   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1505    1.2576   -3.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8927    1.4665   -4.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2868   -0.1806   -3.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6138    0.9369   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906   -0.6530   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6841    0.6899   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565   -0.4891   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9750   -0.1342   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117    1.8845   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    3.1320    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    3.4809    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    2.1709    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    1.3695    4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0972    0.4200    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    2.1432   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    2.8964    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.9654    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.3043    3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.0794    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.6478    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.4818    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.9563    4.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.1025    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -1.7073    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595    1.1084    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -1.9483    4.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450   -0.7470    5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697   -1.9236    5.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954    0.8651    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   -1.1318    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    1.0721    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992    1.8963   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    2.4466   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926    2.0109   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    3.3244   -4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816    1.9116   -5.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    3.7439   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521    4.9745   -2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8062    2.6544   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939    3.6031    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207    0.6708   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9202    0.5517    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -1.0381   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   -2.9603    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -1.6872   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -3.8968    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.7103   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -3.3587   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -2.2443   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -3.3831   -5.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -4.3037   -5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -6.1545   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(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       0.159   5.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.159   3.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.492   3.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.822   3.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.822   5.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.492   6.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.155   3.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.485   3.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.485   5.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.155   6.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.813   6.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.813   7.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.485   8.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.155   7.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.141   5.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.466   6.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.466   7.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.141   8.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.789   8.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.789   9.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.466  10.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.141   9.926   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.176   3.023   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.722   1.687   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.262   1.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.822   6.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.485   6.875   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.813   4.561   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.902   6.546   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.555   6.546   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.068  12.176   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.237  12.022   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.789   5.334   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.947   1.687   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.487   1.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.258   0.352   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.487  -0.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.947  -0.983   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.176   0.352   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.258   3.023   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.799   0.352   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.258  -2.319   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.176  -2.319   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.947  -3.654   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.365  -2.319   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.796  -3.380   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.987   4.471   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.317  -3.118   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.303  -4.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.761  -5.750   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.243  -6.009   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.257  -4.818   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.582   5.955   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.665   7.047   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.155   6.654   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.561   5.167   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.477   4.073   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.092   6.348   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.262   8.534   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.238   7.748   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.050   4.774   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.057  -5.786   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.704  -7.453   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.747  -6.937   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.821  -4.047   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.789  -5.247   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.281  -8.113   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.908  -9.523   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.004 -10.768   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.468 -10.609   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.841  -9.199   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.748  -7.951   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.443  -9.682   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.630 -12.176   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -1.564 -11.855   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -0.308  -9.037   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.308  -7.496   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12   30                                                       
CONECT   30   17   29                                                       
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   16                                                            
CONECT   34   23   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38                                                       
CONECT   40   35   47                                                       
CONECT   41   36                                                            
CONECT   42   37   46                                                       
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   48   52                                                  
CONECT   47   40   53   57                                                  
CONECT   48   46   49                                                       
CONECT   49   48   50   65                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   52   63                                                  
CONECT   52   46   51   62                                                  
CONECT   53   47   54   58                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   61                                                  
CONECT   57   47   56                                                       
CONECT   58   53                                                            
CONECT   59   54                                                            
CONECT   60   55                                                            
CONECT   61   56                                                            
CONECT   62   52                                                            
CONECT   63   51   67                                                       
CONECT   64   50                                                            
CONECT   65   49   66                                                       
CONECT   66   65                                                            
CONECT   67   63   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   67   71                                                       
CONECT   73   68                                                            
CONECT   74   69                                                            
CONECT   75   70                                                            
CONECT   76   71   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  172    0
END
Download

3D PDB for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])

COMPND    HMDB0033157
HETATM    1  C1  UNL     1       0.806  -5.957  -2.522  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.777  -5.045  -3.203  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.351  -4.087  -2.417  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.450  -3.202  -1.812  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.166  -2.104  -1.420  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.287  -1.957  -0.015  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.621  -0.709   0.411  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.377  -0.857   1.009  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.660  -0.185   0.332  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.610  -1.164  -0.207  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.993  -1.173   0.371  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.519   0.241   0.398  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.285   0.764  -1.012  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.638   0.927   1.411  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.274   2.273   1.615  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.489   2.025   2.489  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.383   0.922   2.021  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.363  -0.152   3.093  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.960   0.371   0.698  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.678  -0.916   0.439  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.128  -0.839   0.732  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.674   0.523   1.014  1.00  0.00           C  
HETATM   23  O4  UNL     1      -8.890   0.232   1.692  1.00  0.00           O  
HETATM   24  C20 UNL     1      -9.797   1.182   1.407  1.00  0.00           C  
HETATM   25  C21 UNL     1      -9.208   2.154   0.452  1.00  0.00           C  
HETATM   26  C22 UNL     1     -10.165   2.750  -0.512  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.769   2.498  -1.933  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.689   1.030  -2.197  1.00  0.00           C  
HETATM   29  C25 UNL     1      -9.181   0.877  -3.633  1.00  0.00           C  
HETATM   30  C26 UNL     1     -11.110   0.460  -2.225  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.819   0.298  -1.202  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.184   1.222  -0.221  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.318   3.166   1.100  1.00  0.00           C  
HETATM   34  O5  UNL     1      -8.749   4.293   1.226  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.948   2.848   1.587  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.861   1.364   1.931  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.425   1.290   3.344  1.00  0.00           C  
HETATM   38  C33 UNL     1      -1.196   0.975   1.095  1.00  0.00           C  
HETATM   39  C34 UNL     1      -0.793   2.317   0.465  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.473   0.961   2.459  1.00  0.00           C  
HETATM   41  O6  UNL     1       2.353   0.118   1.266  1.00  0.00           O  
HETATM   42  C36 UNL     1       2.926  -0.699   2.236  1.00  0.00           C  
HETATM   43  C37 UNL     1       3.304   0.016   3.451  1.00  0.00           C  
HETATM   44  O7  UNL     1       3.824  -0.625   4.397  1.00  0.00           O  
HETATM   45  O8  UNL     1       3.124   1.384   3.631  1.00  0.00           O  
HETATM   46  C38 UNL     1       4.131  -1.367   1.604  1.00  0.00           C  
HETATM   47  O9  UNL     1       5.155  -0.460   1.371  1.00  0.00           O  
HETATM   48  C39 UNL     1       6.357  -0.753   2.000  1.00  0.00           C  
HETATM   49  O10 UNL     1       6.740   0.171   2.920  1.00  0.00           O  
HETATM   50  C40 UNL     1       8.004   0.125   3.419  1.00  0.00           C  
HETATM   51  C41 UNL     1       8.120  -0.928   4.471  1.00  0.00           C  
HETATM   52  O11 UNL     1       9.408  -1.018   5.003  1.00  0.00           O  
HETATM   53  C42 UNL     1       9.082   0.041   2.373  1.00  0.00           C  
HETATM   54  O12 UNL     1       9.760  -1.157   2.537  1.00  0.00           O  
HETATM   55  C43 UNL     1       8.474   0.043   0.978  1.00  0.00           C  
HETATM   56  O13 UNL     1       9.376  -0.089  -0.037  1.00  0.00           O  
HETATM   57  C44 UNL     1       9.527   1.059  -0.794  1.00  0.00           C  
HETATM   58  O14 UNL     1       9.125   0.907  -2.138  1.00  0.00           O  
HETATM   59  C45 UNL     1       8.896   2.194  -2.638  1.00  0.00           C  
HETATM   60  C46 UNL     1       8.909   2.249  -4.141  1.00  0.00           C  
HETATM   61  O15 UNL     1       7.934   1.434  -4.679  1.00  0.00           O  
HETATM   62  C47 UNL     1       9.777   3.239  -2.026  1.00  0.00           C  
HETATM   63  O16 UNL     1       9.965   4.275  -2.968  1.00  0.00           O  
HETATM   64  C48 UNL     1      11.140   2.742  -1.620  1.00  0.00           C  
HETATM   65  O17 UNL     1      11.713   3.680  -0.749  1.00  0.00           O  
HETATM   66  C49 UNL     1      10.983   1.451  -0.846  1.00  0.00           C  
HETATM   67  O18 UNL     1      11.597   1.484   0.389  1.00  0.00           O  
HETATM   68  C50 UNL     1       7.440  -1.019   0.945  1.00  0.00           C  
HETATM   69  O19 UNL     1       7.970  -2.279   1.147  1.00  0.00           O  
HETATM   70  C51 UNL     1       3.737  -2.117   0.359  1.00  0.00           C  
HETATM   71  O20 UNL     1       4.080  -3.463   0.445  1.00  0.00           O  
HETATM   72  C52 UNL     1       0.336  -2.812  -2.717  1.00  0.00           C  
HETATM   73  O21 UNL     1      -0.879  -3.434  -2.465  1.00  0.00           O  
HETATM   74  C53 UNL     1       0.671  -3.033  -4.181  1.00  0.00           C  
HETATM   75  O22 UNL     1      -0.501  -2.884  -4.916  1.00  0.00           O  
HETATM   76  C54 UNL     1       1.205  -4.420  -4.455  1.00  0.00           C  
HETATM   77  O23 UNL     1       0.260  -5.260  -5.017  1.00  0.00           O  
HETATM   78  H1  UNL     1      -0.050  -6.139  -3.205  1.00  0.00           H  
HETATM   79  H2  UNL     1       1.229  -6.990  -2.340  1.00  0.00           H  
HETATM   80  H3  UNL     1       0.493  -5.604  -1.521  1.00  0.00           H  
HETATM   81  H4  UNL     1       2.628  -5.706  -3.546  1.00  0.00           H  
HETATM   82  H5  UNL     1       1.057  -3.724  -0.924  1.00  0.00           H  
HETATM   83  H6  UNL     1       1.733  -2.820   0.410  1.00  0.00           H  
HETATM   84  H7  UNL     1       1.469  -0.056  -0.507  1.00  0.00           H  
HETATM   85  H8  UNL     1      -0.125   0.278  -0.557  1.00  0.00           H  
HETATM   86  H9  UNL     1      -1.222  -2.197  -0.061  1.00  0.00           H  
HETATM   87  H10 UNL     1      -1.747  -1.090  -1.328  1.00  0.00           H  
HETATM   88  H11 UNL     1      -3.606  -1.812  -0.311  1.00  0.00           H  
HETATM   89  H12 UNL     1      -2.957  -1.665   1.341  1.00  0.00           H  
HETATM   90  H13 UNL     1      -4.009   1.590  -1.248  1.00  0.00           H  
HETATM   91  H14 UNL     1      -2.263   0.990  -1.265  1.00  0.00           H  
HETATM   92  H15 UNL     1      -3.609  -0.072  -1.686  1.00  0.00           H  
HETATM   93  H16 UNL     1      -2.760   0.354   2.358  1.00  0.00           H  
HETATM   94  H17 UNL     1      -3.646   2.655   0.637  1.00  0.00           H  
HETATM   95  H18 UNL     1      -2.636   2.987   2.138  1.00  0.00           H  
HETATM   96  H19 UNL     1      -4.039   1.805   3.507  1.00  0.00           H  
HETATM   97  H20 UNL     1      -4.943   3.008   2.617  1.00  0.00           H  
HETATM   98  H21 UNL     1      -6.331  -0.543   3.376  1.00  0.00           H  
HETATM   99  H22 UNL     1      -4.871   0.258   4.027  1.00  0.00           H  
HETATM  100  H23 UNL     1      -4.729  -1.015   2.821  1.00  0.00           H  
HETATM  101  H24 UNL     1      -5.391   1.110  -0.044  1.00  0.00           H  
HETATM  102  H25 UNL     1      -5.155  -1.733   0.980  1.00  0.00           H  
HETATM  103  H26 UNL     1      -5.493  -1.150  -0.656  1.00  0.00           H  
HETATM  104  H27 UNL     1      -7.676  -1.260  -0.162  1.00  0.00           H  
HETATM  105  H28 UNL     1      -7.365  -1.606   1.513  1.00  0.00           H  
HETATM  106  H29 UNL     1     -10.272   1.665   2.304  1.00  0.00           H  
HETATM  107  H30 UNL     1     -10.667   0.690   0.879  1.00  0.00           H  
HETATM  108  H31 UNL     1     -11.196   2.411  -0.277  1.00  0.00           H  
HETATM  109  H32 UNL     1     -10.181   3.854  -0.358  1.00  0.00           H  
HETATM  110  H33 UNL     1      -8.772   2.952  -2.086  1.00  0.00           H  
HETATM  111  H34 UNL     1     -10.525   2.926  -2.613  1.00  0.00           H  
HETATM  112  H35 UNL     1      -8.150   1.258  -3.738  1.00  0.00           H  
HETATM  113  H36 UNL     1      -9.893   1.467  -4.256  1.00  0.00           H  
HETATM  114  H37 UNL     1      -9.287  -0.181  -3.912  1.00  0.00           H  
HETATM  115  H38 UNL     1     -11.614   0.937  -3.085  1.00  0.00           H  
HETATM  116  H39 UNL     1     -11.091  -0.653  -2.321  1.00  0.00           H  
HETATM  117  H40 UNL     1     -11.684   0.690  -1.325  1.00  0.00           H  
HETATM  118  H41 UNL     1      -9.457  -0.489  -0.750  1.00  0.00           H  
HETATM  119  H42 UNL     1      -7.975  -0.134  -1.815  1.00  0.00           H  
HETATM  120  H43 UNL     1      -7.512   1.884  -0.739  1.00  0.00           H  
HETATM  121  H44 UNL     1      -6.179   3.132   0.859  1.00  0.00           H  
HETATM  122  H45 UNL     1      -6.879   3.481   2.526  1.00  0.00           H  
HETATM  123  H46 UNL     1      -8.080   2.171   3.480  1.00  0.00           H  
HETATM  124  H47 UNL     1      -6.640   1.369   4.118  1.00  0.00           H  
HETATM  125  H48 UNL     1      -8.097   0.420   3.473  1.00  0.00           H  
HETATM  126  H49 UNL     1      -0.088   2.143  -0.401  1.00  0.00           H  
HETATM  127  H50 UNL     1      -1.680   2.896   0.157  1.00  0.00           H  
HETATM  128  H51 UNL     1      -0.229   2.965   1.164  1.00  0.00           H  
HETATM  129  H52 UNL     1      -1.137   1.304   3.271  1.00  0.00           H  
HETATM  130  H53 UNL     1      -0.148  -0.079   2.687  1.00  0.00           H  
HETATM  131  H54 UNL     1       0.385   1.648   2.421  1.00  0.00           H  
HETATM  132  H55 UNL     1       2.187  -1.482   2.487  1.00  0.00           H  
HETATM  133  H56 UNL     1       3.851   1.956   4.045  1.00  0.00           H  
HETATM  134  H57 UNL     1       4.508  -2.103   2.322  1.00  0.00           H  
HETATM  135  H58 UNL     1       6.209  -1.707   2.536  1.00  0.00           H  
HETATM  136  H59 UNL     1       8.159   1.108   3.957  1.00  0.00           H  
HETATM  137  H60 UNL     1       7.863  -1.948   4.103  1.00  0.00           H  
HETATM  138  H61 UNL     1       7.445  -0.747   5.342  1.00  0.00           H  
HETATM  139  H62 UNL     1       9.570  -1.924   5.410  1.00  0.00           H  
HETATM  140  H63 UNL     1       9.795   0.865   2.521  1.00  0.00           H  
HETATM  141  H64 UNL     1      10.675  -1.132   2.153  1.00  0.00           H  
HETATM  142  H65 UNL     1       8.028   1.072   0.881  1.00  0.00           H  
HETATM  143  H66 UNL     1       8.899   1.896  -0.416  1.00  0.00           H  
HETATM  144  H67 UNL     1       7.845   2.447  -2.326  1.00  0.00           H  
HETATM  145  H68 UNL     1       9.893   2.011  -4.576  1.00  0.00           H  
HETATM  146  H69 UNL     1       8.692   3.324  -4.408  1.00  0.00           H  
HETATM  147  H70 UNL     1       7.282   1.912  -5.234  1.00  0.00           H  
HETATM  148  H71 UNL     1       9.331   3.744  -1.133  1.00  0.00           H  
HETATM  149  H72 UNL     1       9.252   4.974  -2.864  1.00  0.00           H  
HETATM  150  H73 UNL     1      11.806   2.654  -2.497  1.00  0.00           H  
HETATM  151  H74 UNL     1      11.294   3.603   0.148  1.00  0.00           H  
HETATM  152  H75 UNL     1      11.521   0.671  -1.463  1.00  0.00           H  
HETATM  153  H76 UNL     1      11.920   0.552   0.568  1.00  0.00           H  
HETATM  154  H77 UNL     1       6.960  -1.038  -0.054  1.00  0.00           H  
HETATM  155  H78 UNL     1       7.280  -2.960   0.865  1.00  0.00           H  
HETATM  156  H79 UNL     1       4.334  -1.687  -0.471  1.00  0.00           H  
HETATM  157  H80 UNL     1       3.564  -3.897   1.184  1.00  0.00           H  
HETATM  158  H81 UNL     1       0.162  -1.710  -2.626  1.00  0.00           H  
HETATM  159  H82 UNL     1      -1.436  -3.359  -3.294  1.00  0.00           H  
HETATM  160  H83 UNL     1       1.376  -2.244  -4.524  1.00  0.00           H  
HETATM  161  H84 UNL     1      -0.528  -3.383  -5.749  1.00  0.00           H  
HETATM  162  H85 UNL     1       2.028  -4.304  -5.192  1.00  0.00           H  
HETATM  163  H86 UNL     1       0.665  -6.155  -5.111  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   76   81
CONECT    3    4
CONECT    4    5   72   82
CONECT    5    6
CONECT    6    7   70   83
CONECT    7    8   41   84
CONECT    8    9
CONECT    9   10   38   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   14   19
CONECT   13   90   91   92
CONECT   14   15   38   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   19   36
CONECT   18   98   99  100
CONECT   19   20  101
CONECT   20   21  102  103
CONECT   21   22  104  105
CONECT   22   23   32   36
CONECT   23   24
CONECT   24   25  106  107
CONECT   25   26   32   33
CONECT   26   27  108  109
CONECT   27   28  110  111
CONECT   28   29   30   31
CONECT   29  112  113  114
CONECT   30  115  116  117
CONECT   31   32  118  119
CONECT   32  120
CONECT   33   34   34   35
CONECT   35   36  121  122
CONECT   36   37
CONECT   37  123  124  125
CONECT   38   39   40
CONECT   39  126  127  128
CONECT   40  129  130  131
CONECT   41   42
CONECT   42   43   46  132
CONECT   43   44   44   45
CONECT   45  133
CONECT   46   47   70  134
CONECT   47   48
CONECT   48   49   68  135
CONECT   49   50
CONECT   50   51   53  136
CONECT   51   52  137  138
CONECT   52  139
CONECT   53   54   55  140
CONECT   54  141
CONECT   55   56   68  142
CONECT   56   57
CONECT   57   58   66  143
CONECT   58   59
CONECT   59   60   62  144
CONECT   60   61  145  146
CONECT   61  147
CONECT   62   63   64  148
CONECT   63  149
CONECT   64   65   66  150
CONECT   65  151
CONECT   66   67  152
CONECT   67  153
CONECT   68   69  154
CONECT   69  155
CONECT   70   71  156
CONECT   71  157
CONECT   72   73   74  158
CONECT   73  159
CONECT   74   75   76  160
CONECT   75  161
CONECT   76   77  162
CONECT   77  163
END
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SMILES for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])

CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])

InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC54H86O23
Average Molecular Weight1103.2468
Monoisotopic Molecular Weight1102.555989058
IUPAC Name3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number137682-20-3
SMILES
CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68)
InChI KeyPDEIVZBSQXMHKN-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
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Oxepane
  • Fatty acyl
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Acetal
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point255 - 258 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP1.29ALOGPS
logP0.22ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area359.97 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity259.44 m³·mol⁻¹ChemAxon
Polarizability116.97 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-357.230932474
DeepCCS[M+Na]+331.21230932474
AllCCS[M+H]+324.732859911
AllCCS[M+H-H2O]+325.132859911
AllCCS[M+NH4]+324.332859911
AllCCS[M+Na]+324.132859911
AllCCS[M-H]-264.832859911
AllCCS[M+Na-2H]-271.032859911
AllCCS[M+HCOO]-277.632859911

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, 2022.6.19 minutes32390414
Predicted by Siyang on May 30, 202216.3464 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid198.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3713.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid247.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.1 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 Acid812.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)706.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1131.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid662.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1831.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid474.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate269.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA345.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 10V, Positive-QTOFsplash10-052r-3300902608-7b766f8d7107dfa8825c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 20V, Positive-QTOFsplash10-0a5i-0200904604-b6780ffd56e54043204e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 40V, Positive-QTOFsplash10-0a7u-3401905702-2acec746a46395223be02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 10V, Negative-QTOFsplash10-0a5i-8901700225-17d3a95fb8861d56ae8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 20V, Negative-QTOFsplash10-0bu0-7901701313-7d5880add3995332dd522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 40V, Negative-QTOFsplash10-06vi-4901601201-1915ff59c38325f884792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 10V, Positive-QTOFsplash10-0f9i-4600301904-4412a2c7afe09d3f451f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 20V, Positive-QTOFsplash10-0pbm-0612212609-c1a358ca368a905746512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 40V, Positive-QTOFsplash10-0f76-9650602002-f69f07cdfb26cd3ff8722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 10V, Negative-QTOFsplash10-0udi-4900100003-2b299b6d54cf1a5e8a942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 20V, Negative-QTOFsplash10-0f9y-9200000004-30358677d0a9d50336ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 40V, Negative-QTOFsplash10-0a6r-9100004203-e8c71b0c41e20aa27e9e2021-09-24Wishart 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 IDFDB011163
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751383
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.