Hmdb loader

Showing metabocard for Pseudoginsenoside Rc1 (HMDB0040467)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:00:42 UTC
Update Date2022-03-07 02:56:36 UTC
HMDB IDHMDB0040467
Secondary Accession Numbers
  • HMDB40467
Metabolite Identification
Common NamePseudoginsenoside Rc1
DescriptionPseudoginsenoside Rc1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Pseudoginsenoside Rc1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863553
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040467 (Pseudoginsenoside Rc1)


  Mrv0541 02241208022D          

 69 75  0  0  0  0            999 V2000
    5.8589    3.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8249    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8400    1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3980    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  2  0  0  0  0
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  7 11  1  0  0  0  0
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 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040467 (Pseudoginsenoside Rc1)

HMDB0040467
     RDKit          3D
Pseudoginsenoside Rc1
153159  0  0  0  0  0  0  0  0999 V2000
    9.7645   -5.4280   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872   -4.0449   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896   -3.8030   -3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -3.0356   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606   -1.6976   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -0.8208   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737   -0.7389   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -0.1975   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.3902   -0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.7712   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    2.2107    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    1.7596    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    1.0367    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3175    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -0.2138    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    0.6694    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    1.5709   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.5293    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4192    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.4703    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.1094    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.8761    2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -0.2934    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6320    1.0895    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.3216    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6313    1.5302    2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    2.9564    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.6946    3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    3.5760    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    4.3244   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    4.4131   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    4.9611    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    3.9039   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    4.5224   -1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    2.3951   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.1688   -2.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -1.3592    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.1105    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721   -1.7627    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -3.1546    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267   -1.1727    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -0.0787    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8919   -5.4905   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368   -5.6317   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -6.1908   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472   -1.6676   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418   -1.2557   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.2187   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    0.5466    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    2.1950   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.8769    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    0.8793    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.7470    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.0442    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    0.1037   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.2688    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.6252   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.6400   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    1.3094   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040467 (Pseudoginsenoside Rc1)


  Mrv0541 02241208022D          

 69 75  0  0  0  0            999 V2000
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 63 66  1  0  0  0  0
 64 65  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040467

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)37(58)34(55)27(20-51)64-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)35(56)28(21-52)65-45)68-43-40(61)38(59)36(57)29(66-43)22-63-24(3)53/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3

> <INCHI_KEY>
LBEQBAUYSPUYAY-UHFFFAOYSA-N

> <FORMULA>
C50H84O19

> <MOLECULAR_WEIGHT>
989.1906

> <EXACT_MASS>
988.560680506

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
108.44618720561425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6605562783333349

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31312346627615

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847106731251161

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377769780388

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
243.6273000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040467 (Pseudoginsenoside Rc1)

HMDB0040467
     RDKit          3D
Pseudoginsenoside Rc1
153159  0  0  0  0  0  0  0  0999 V2000
    9.7645   -5.4280   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872   -4.0449   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896   -3.8030   -3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -3.0356   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606   -1.6976   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -0.8208   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737   -0.7389   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -0.1975   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.3902   -0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.7712   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    2.2107    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    1.7596    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    1.0367    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3175    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -0.2138    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    0.6694    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    1.5709   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.5293    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.4192    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.4703    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.1094    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.8761    2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -0.2934    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -0.8883   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -0.8529   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.0787   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.8304    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -0.3443   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -0.9942   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -2.4559   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -0.9891   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -1.6485   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701   -0.9187   -3.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2685   -1.4349   -3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4706   -0.5204   -3.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5528   -2.8684   -3.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -0.4710   -1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789   -0.8165    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1881   -1.5821   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4306   -1.2670    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9950   -2.1409    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9732   -3.4932    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8303    0.1630    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2780    0.2813    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6320    1.0895    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.3216    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123    0.4089    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    0.0725    2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    1.1334   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.4715    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.1733    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   -0.0660    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    1.5302    2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    2.9564    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.6946    3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    3.5760    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    4.3244   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    4.4131   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    4.9611    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    3.9039   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    4.5224   -1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    2.3951   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.1688   -2.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -1.3592    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.1105    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721   -1.7627    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -3.1546    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267   -1.1727    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -0.0787    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8919   -5.4905   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368   -5.6317   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -6.1908   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472   -1.6676   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418   -1.2557   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.2187   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    0.5466    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    2.1950   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.8769    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    0.8793    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.7470    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.0442    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    0.1037   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.2688    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.6252   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.6400   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    1.3094   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    2.6164    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.4948    3.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.2684    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    1.5183    3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    2.3207    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -1.6180    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -1.4984    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.3966    3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.1619    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.3427   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.9444   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.8380   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    0.0306   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.8234    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -0.3404    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578   -2.7762   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679   -2.6665    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.1370   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.5705   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    0.0167   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034   -1.7368   -4.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873   -2.6982   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2952    0.4183   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3785   -1.0059   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -3.0327   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704   -3.4232   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7954   -3.3001   -4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965   -1.4881    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0817   -1.5962   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481   -2.0262    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0602   -1.8965    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6015   -4.0393    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6680    0.4864   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0131    0.9326    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4559    1.2734   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8182    2.4148    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2720   -0.3194    3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    1.1830    4.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7451    4.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    5.3744   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    3.4907   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2659    4.2675   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    4.8943   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    1.9485   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    2.4745   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.1996    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0524   -1.3694    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335   -3.3792    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -1.9426    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.3656    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 37 38  1  0
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M  END
Download

PDB for HMDB0040467 (Pseudoginsenoside Rc1)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.937   6.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.510   4.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.020   4.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.591   2.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.077   2.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.382  -2.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.613  -0.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.086  -1.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.976  -0.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.101   1.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.479   0.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.273   1.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.964   0.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.941  -0.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.250  -1.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.564  -2.287   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.301   3.129   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.222  -3.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.875  -3.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.553  -2.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.581  -1.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.610   0.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.500   5.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.433   6.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.856   7.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.257  -0.653   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.085  -1.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.110  -2.939   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.460  -3.681   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.779  -2.888   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.751  -1.351   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.072  -0.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.047   0.982   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.366   1.774   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.206  -8.253   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.525  -7.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.872  -8.208   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.900  -9.747   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.831  -5.829   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.484  -5.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.165  -5.875   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.821  -5.131   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.499  -5.924   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.152  -5.174   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.126  -3.637   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.448  -2.844   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.419  -1.302   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.738  -0.509   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.193  -7.414   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.541  -8.161   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.792  -3.589   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.195  -4.890   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.208  -3.730   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.176  -4.925   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.113   3.127   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.741   4.618   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.850   5.690   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.475   7.181   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.583   8.254   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.211   9.747   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.154   3.974   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.263   5.044   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.886   6.537   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.997   7.607   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.625   9.103   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.410   6.960   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.500  -5.783   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -12.153  -5.036   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.125  -3.496   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   55                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   53                                                  
CONECT   21   14   20   22   26                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   23   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   53                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   43                                                  
CONECT   37   36   38   49                                                  
CONECT   38   37                                                            
CONECT   39   40   68                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   36   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   30   44   46                                                  
CONECT   46   45   47   51                                                  
CONECT   47   32   46   48                                                  
CONECT   48   47                                                            
CONECT   49   37   41   50                                                  
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   53                                                            
CONECT   53   20   28   52   54                                             
CONECT   54   53                                                            
CONECT   55    4   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   56   61   63                                                  
CONECT   63   62   64   66                                                  
CONECT   64   58   63   65                                                  
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67   68                                                            
CONECT   68   39   67   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END
Download

3D PDB for HMDB0040467 (Pseudoginsenoside Rc1)

COMPND    HMDB0040467
HETATM    1  C1  UNL     1       9.765  -5.428  -2.672  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.287  -4.045  -2.768  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.190  -3.803  -3.594  1.00  0.00           O  
HETATM    4  O2  UNL     1       9.802  -3.036  -1.972  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.261  -1.698  -2.016  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.549  -0.821  -1.021  1.00  0.00           C  
HETATM    7  O3  UNL     1       8.174  -0.739  -1.225  1.00  0.00           O  
HETATM    8  C5  UNL     1       7.563  -0.198  -0.054  1.00  0.00           C  
HETATM    9  O4  UNL     1       6.409   0.390  -0.438  1.00  0.00           O  
HETATM   10  C6  UNL     1       6.391   1.771  -0.409  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.446   2.211   0.663  1.00  0.00           C  
HETATM   12  O5  UNL     1       4.159   1.760   0.647  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.782   1.037   1.758  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.367  -0.318   1.277  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.272  -0.214   0.296  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.087   0.669   0.689  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.897   1.571  -0.546  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.336   1.529   1.843  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.309   1.419   2.970  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.033   1.470   2.366  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.227   0.109   1.676  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.339  -0.876   2.870  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.109  -0.293   0.805  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.464  -0.888  -0.509  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.875  -0.853  -0.973  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.000   0.079  -2.009  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.939  -0.830   0.035  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.290  -0.344  -0.304  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.153  -0.994  -1.312  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.314  -2.456  -0.865  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.782  -0.989  -2.711  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.789  -1.649  -3.614  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.070  -0.919  -3.599  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.268  -1.435  -3.399  1.00  0.00           C  
HETATM   35  C29 UNL     1      -9.471  -0.520  -3.421  1.00  0.00           C  
HETATM   36  C30 UNL     1      -8.553  -2.868  -3.168  1.00  0.00           C  
HETATM   37  O7  UNL     1      -6.452  -0.471  -1.162  1.00  0.00           O  
HETATM   38  C31 UNL     1      -7.079  -0.817   0.030  1.00  0.00           C  
HETATM   39  O8  UNL     1      -8.188  -1.582  -0.171  1.00  0.00           O  
HETATM   40  C32 UNL     1      -9.431  -1.267   0.120  1.00  0.00           C  
HETATM   41  C33 UNL     1      -9.995  -2.141   1.252  1.00  0.00           C  
HETATM   42  O9  UNL     1      -9.973  -3.493   0.848  1.00  0.00           O  
HETATM   43  C34 UNL     1      -9.830   0.163   0.334  1.00  0.00           C  
HETATM   44  O10 UNL     1     -10.278   0.281   1.658  1.00  0.00           O  
HETATM   45  C35 UNL     1      -8.632   1.090   0.222  1.00  0.00           C  
HETATM   46  O11 UNL     1      -8.875   2.322   0.814  1.00  0.00           O  
HETATM   47  C36 UNL     1      -7.412   0.409   0.816  1.00  0.00           C  
HETATM   48  O12 UNL     1      -7.779   0.072   2.150  1.00  0.00           O  
HETATM   49  C37 UNL     1      -4.058   1.133  -0.569  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.993   1.472   0.486  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.598   0.173   1.123  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.627  -0.066   2.243  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.631   1.530   2.554  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.866   2.956   3.091  1.00  0.00           C  
HETATM   55  C43 UNL     1       2.612   0.695   3.835  1.00  0.00           C  
HETATM   56  O13 UNL     1       5.468   3.576   0.753  1.00  0.00           O  
HETATM   57  C44 UNL     1       5.159   4.324  -0.327  1.00  0.00           C  
HETATM   58  C45 UNL     1       3.666   4.413  -0.602  1.00  0.00           C  
HETATM   59  O14 UNL     1       3.012   4.961   0.479  1.00  0.00           O  
HETATM   60  C46 UNL     1       5.868   3.904  -1.596  1.00  0.00           C  
HETATM   61  O15 UNL     1       7.114   4.522  -1.670  1.00  0.00           O  
HETATM   62  C47 UNL     1       5.949   2.395  -1.698  1.00  0.00           C  
HETATM   63  O16 UNL     1       7.028   2.169  -2.602  1.00  0.00           O  
HETATM   64  C48 UNL     1       7.458  -1.359   0.877  1.00  0.00           C  
HETATM   65  O17 UNL     1       6.759  -1.111   2.034  1.00  0.00           O  
HETATM   66  C49 UNL     1       8.872  -1.763   1.236  1.00  0.00           C  
HETATM   67  O18 UNL     1       8.980  -3.155   1.351  1.00  0.00           O  
HETATM   68  C50 UNL     1       9.927  -1.173   0.372  1.00  0.00           C  
HETATM   69  O19 UNL     1      10.563  -0.079   1.005  1.00  0.00           O  
HETATM   70  H1  UNL     1       8.892  -5.490  -3.370  1.00  0.00           H  
HETATM   71  H2  UNL     1       9.337  -5.632  -1.654  1.00  0.00           H  
HETATM   72  H3  UNL     1      10.524  -6.191  -2.884  1.00  0.00           H  
HETATM   73  H4  UNL     1      11.347  -1.668  -1.705  1.00  0.00           H  
HETATM   74  H5  UNL     1      10.242  -1.256  -3.033  1.00  0.00           H  
HETATM   75  H6  UNL     1       9.933   0.219  -1.228  1.00  0.00           H  
HETATM   76  H7  UNL     1       8.356   0.547   0.269  1.00  0.00           H  
HETATM   77  H8  UNL     1       7.383   2.195  -0.113  1.00  0.00           H  
HETATM   78  H9  UNL     1       5.876   1.877   1.688  1.00  0.00           H  
HETATM   79  H10 UNL     1       4.661   0.879   2.454  1.00  0.00           H  
HETATM   80  H11 UNL     1       4.249  -0.747   0.732  1.00  0.00           H  
HETATM   81  H12 UNL     1       3.191  -1.044   2.096  1.00  0.00           H  
HETATM   82  H13 UNL     1       2.736   0.104  -0.684  1.00  0.00           H  
HETATM   83  H14 UNL     1       1.940  -1.269   0.053  1.00  0.00           H  
HETATM   84  H15 UNL     1       1.194   2.625  -0.257  1.00  0.00           H  
HETATM   85  H16 UNL     1      -0.102   1.640  -0.915  1.00  0.00           H  
HETATM   86  H17 UNL     1       1.581   1.309  -1.378  1.00  0.00           H  
HETATM   87  H18 UNL     1       1.177   2.616   1.526  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.429   0.495   3.532  1.00  0.00           H  
HETATM   89  H20 UNL     1       0.444   2.268   3.671  1.00  0.00           H  
HETATM   90  H21 UNL     1      -1.770   1.518   3.224  1.00  0.00           H  
HETATM   91  H22 UNL     1      -1.259   2.321   1.746  1.00  0.00           H  
HETATM   92  H23 UNL     1      -2.133  -1.618   2.689  1.00  0.00           H  
HETATM   93  H24 UNL     1      -0.391  -1.498   2.852  1.00  0.00           H  
HETATM   94  H25 UNL     1      -1.328  -0.397   3.838  1.00  0.00           H  
HETATM   95  H26 UNL     1       0.409  -1.162   1.351  1.00  0.00           H  
HETATM   96  H27 UNL     1       0.146  -0.343  -1.287  1.00  0.00           H  
HETATM   97  H28 UNL     1      -0.076  -1.944  -0.648  1.00  0.00           H  
HETATM   98  H29 UNL     1      -2.040  -1.838  -1.533  1.00  0.00           H  
HETATM   99  H30 UNL     1      -1.143   0.031  -2.516  1.00  0.00           H  
HETATM  100  H31 UNL     1      -2.946  -1.823   0.562  1.00  0.00           H  
HETATM  101  H32 UNL     1      -4.872  -0.340   0.641  1.00  0.00           H  
HETATM  102  H33 UNL     1      -6.358  -2.776  -0.877  1.00  0.00           H  
HETATM  103  H34 UNL     1      -4.868  -2.667   0.103  1.00  0.00           H  
HETATM  104  H35 UNL     1      -4.806  -3.137  -1.621  1.00  0.00           H  
HETATM  105  H36 UNL     1      -3.840  -1.570  -2.954  1.00  0.00           H  
HETATM  106  H37 UNL     1      -4.616   0.017  -3.173  1.00  0.00           H  
HETATM  107  H38 UNL     1      -5.403  -1.737  -4.662  1.00  0.00           H  
HETATM  108  H39 UNL     1      -5.987  -2.698  -3.252  1.00  0.00           H  
HETATM  109  H40 UNL     1      -7.014   0.182  -3.778  1.00  0.00           H  
HETATM  110  H41 UNL     1      -9.295   0.418  -2.881  1.00  0.00           H  
HETATM  111  H42 UNL     1      -9.653  -0.205  -4.488  1.00  0.00           H  
HETATM  112  H43 UNL     1     -10.379  -1.006  -3.058  1.00  0.00           H  
HETATM  113  H44 UNL     1      -9.486  -3.033  -2.586  1.00  0.00           H  
HETATM  114  H45 UNL     1      -7.770  -3.423  -2.660  1.00  0.00           H  
HETATM  115  H46 UNL     1      -8.795  -3.300  -4.182  1.00  0.00           H  
HETATM  116  H47 UNL     1      -6.397  -1.488   0.651  1.00  0.00           H  
HETATM  117  H48 UNL     1     -10.082  -1.596  -0.776  1.00  0.00           H  
HETATM  118  H49 UNL     1      -9.448  -2.026   2.193  1.00  0.00           H  
HETATM  119  H50 UNL     1     -11.060  -1.897   1.446  1.00  0.00           H  
HETATM  120  H51 UNL     1     -10.601  -4.039   1.383  1.00  0.00           H  
HETATM  121  H52 UNL     1     -10.668   0.486  -0.310  1.00  0.00           H  
HETATM  122  H53 UNL     1     -11.013   0.933   1.756  1.00  0.00           H  
HETATM  123  H54 UNL     1      -8.456   1.273  -0.851  1.00  0.00           H  
HETATM  124  H55 UNL     1      -9.818   2.415   1.029  1.00  0.00           H  
HETATM  125  H56 UNL     1      -6.644   1.161   0.937  1.00  0.00           H  
HETATM  126  H57 UNL     1      -8.043   0.963   2.544  1.00  0.00           H  
HETATM  127  H58 UNL     1      -3.734   1.396  -1.565  1.00  0.00           H  
HETATM  128  H59 UNL     1      -4.941   1.747  -0.345  1.00  0.00           H  
HETATM  129  H60 UNL     1      -3.424   2.120   1.283  1.00  0.00           H  
HETATM  130  H61 UNL     1      -2.207   2.037  -0.001  1.00  0.00           H  
HETATM  131  H62 UNL     1      -4.432   0.700   2.249  1.00  0.00           H  
HETATM  132  H63 UNL     1      -3.163   0.047   3.249  1.00  0.00           H  
HETATM  133  H64 UNL     1      -4.025  -1.098   2.238  1.00  0.00           H  
HETATM  134  H65 UNL     1       2.065   3.649   2.694  1.00  0.00           H  
HETATM  135  H66 UNL     1       3.870   3.323   2.905  1.00  0.00           H  
HETATM  136  H67 UNL     1       2.710   3.005   4.188  1.00  0.00           H  
HETATM  137  H68 UNL     1       2.272  -0.319   3.727  1.00  0.00           H  
HETATM  138  H69 UNL     1       1.974   1.183   4.625  1.00  0.00           H  
HETATM  139  H70 UNL     1       3.635   0.745   4.264  1.00  0.00           H  
HETATM  140  H71 UNL     1       5.491   5.374  -0.115  1.00  0.00           H  
HETATM  141  H72 UNL     1       3.258   3.491  -1.007  1.00  0.00           H  
HETATM  142  H73 UNL     1       3.585   5.190  -1.428  1.00  0.00           H  
HETATM  143  H74 UNL     1       2.046   5.050   0.368  1.00  0.00           H  
HETATM  144  H75 UNL     1       5.266   4.267  -2.445  1.00  0.00           H  
HETATM  145  H76 UNL     1       7.336   4.894  -2.545  1.00  0.00           H  
HETATM  146  H77 UNL     1       5.078   1.948  -2.161  1.00  0.00           H  
HETATM  147  H78 UNL     1       7.887   2.474  -2.212  1.00  0.00           H  
HETATM  148  H79 UNL     1       6.918  -2.200   0.363  1.00  0.00           H  
HETATM  149  H80 UNL     1       7.251  -0.425   2.554  1.00  0.00           H  
HETATM  150  H81 UNL     1       9.052  -1.369   2.279  1.00  0.00           H  
HETATM  151  H82 UNL     1       9.733  -3.379   1.947  1.00  0.00           H  
HETATM  152  H83 UNL     1      10.755  -1.943   0.320  1.00  0.00           H  
HETATM  153  H84 UNL     1      11.156   0.366   0.337  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   73   74
CONECT    6    7   68   75
CONECT    7    8
CONECT    8    9   64   76
CONECT    9   10
CONECT   10   11   62   77
CONECT   11   12   56   78
CONECT   12   13
CONECT   13   14   53   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   18   23
CONECT   17   84   85   86
CONECT   18   19   53   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   23   51
CONECT   22   92   93   94
CONECT   23   24   95
CONECT   24   25   96   97
CONECT   25   26   27   98
CONECT   26   99
CONECT   27   28   51  100
CONECT   28   29   49  101
CONECT   29   30   31   37
CONECT   30  102  103  104
CONECT   31   32  105  106
CONECT   32   33  107  108
CONECT   33   34   34  109
CONECT   34   35   36
CONECT   35  110  111  112
CONECT   36  113  114  115
CONECT   37   38
CONECT   38   39   47  116
CONECT   39   40
CONECT   40   41   43  117
CONECT   41   42  118  119
CONECT   42  120
CONECT   43   44   45  121
CONECT   44  122
CONECT   45   46   47  123
CONECT   46  124
CONECT   47   48  125
CONECT   48  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52
CONECT   52  131  132  133
CONECT   53   54   55
CONECT   54  134  135  136
CONECT   55  137  138  139
CONECT   56   57
CONECT   57   58   60  140
CONECT   58   59  141  142
CONECT   59  143
CONECT   60   61   62  144
CONECT   61  145
CONECT   62   63  146
CONECT   63  147
CONECT   64   65   66  148
CONECT   65  149
CONECT   66   67   68  150
CONECT   67  151
CONECT   68   69  152
CONECT   69  153
END
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SMILES for HMDB0040467 (Pseudoginsenoside Rc1)

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C
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INCHI for HMDB0040467 (Pseudoginsenoside Rc1)

InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)37(58)34(55)27(20-51)64-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)35(56)28(21-52)65-45)68-43-40(61)38(59)36(57)29(66-43)22-63-24(3)53/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acidGenerator
Chemical FormulaC50H84O19
Average Molecular Weight989.1906
Monoisotopic Molecular Weight988.560680506
IUPAC Name{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
Traditional Name{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
CAS Registry Number102805-32-3
SMILES
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)37(58)34(55)27(20-51)64-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)35(56)28(21-52)65-45)68-43-40(61)38(59)36(57)29(66-43)22-63-24(3)53/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
InChI KeyLBEQBAUYSPUYAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP1.28ALOGPS
logP0.66ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity243.63 m³·mol⁻¹ChemAxon
Polarizability108.45 ųChemAxon
Number of Rings7ChemAxon
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]-334.26230932474
DeepCCS[M+Na]+308.37130932474
AllCCS[M+H]+309.732859911
AllCCS[M+H-H2O]+309.832859911
AllCCS[M+NH4]+309.532859911
AllCCS[M+Na]+309.432859911
AllCCS[M-H]-256.532859911
AllCCS[M+Na-2H]-263.432859911
AllCCS[M+HCOO]-270.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 10V, Negative-QTOFsplash10-0aor-9120006226-ae733cb2249dd6c8a6d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 20V, Negative-QTOFsplash10-0ab9-9220106311-af878365ba6afd5885902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 40V, Negative-QTOFsplash10-0ab9-9220305100-ed43295de1ea30b5509a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 10V, Positive-QTOFsplash10-0ab9-0010209737-2b1b1d14362768363f8f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 20V, Positive-QTOFsplash10-0ab9-0100509420-c34ef669ea36cf2f35292017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 40V, Positive-QTOFsplash10-0ab9-3400709201-1b77ed4cbaed502468be2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 10V, Positive-QTOFsplash10-0a73-0300413955-581e3473d5133929c18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 20V, Positive-QTOFsplash10-05ra-0900415205-b5ed8cd17f07c4be9f9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 40V, Positive-QTOFsplash10-0002-3901000021-745eb978490184da42b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 10V, Negative-QTOFsplash10-000i-0000000009-9f5f5bc1233972975f492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 20V, Negative-QTOFsplash10-0a4i-9200000137-6f25a1a4cbde5d3e48b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pseudoginsenoside Rc1 40V, Negative-QTOFsplash10-0a4i-9000000240-f91ab5ca7560914df7132021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020221
KNApSAcK IDC00024138
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73818238
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.