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Showing metabocard for Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] (HMDB0029309)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:35 UTC
Update Date2022-03-07 02:52:07 UTC
HMDB IDHMDB0029309
Secondary Accession Numbers
  • HMDB29309
Metabolite Identification
Common NameDiosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]
DescriptionDiosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753400
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])


  Mrv0541 02241210152D          

 72 81  0  0  0  0            999 V2000
    5.7610    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7024    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9669   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0109    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6 16  1  0  0  0  0
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 26 28  1  0  0  0  0
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 31 37  1  0  0  0  0
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 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

HMDB0029309
     RDKit          3D
Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]
154163  0  0  0  0  0  0  0  0999 V2000
   12.5226   -0.6983   -3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468   -1.4891   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075   -0.6903   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    0.3633   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -0.2345   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -1.4754   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634   -1.6376   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.7021   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    1.7574    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304    2.6311    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    1.6100    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    1.9448    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    2.9521    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    3.1939    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    2.1970    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.3964    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    1.5031    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0183   -0.1322    1.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    0.3569    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4765    0.7444    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.0545    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1419    0.2975   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5479    1.8180    3.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])


  Mrv0541 02241210152D          

 72 81  0  0  0  0            999 V2000
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 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3

> <INCHI_KEY>
UQSVUVUFOGJARD-UHFFFAOYSA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.1842

> <EXACT_MASS>
1030.534859686

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
110.01048474272712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.06221719533333303

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185976870337024

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75018657035753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575127186

> <JCHEM_POLAR_SURFACE_AREA>
314.83

> <JCHEM_REFRACTIVITY>
246.8317000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

HMDB0029309
     RDKit          3D
Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]
154163  0  0  0  0  0  0  0  0999 V2000
   12.5226   -0.6983   -3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468   -1.4891   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075   -0.6903   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    0.3633   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -0.2345   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -1.4754   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634   -1.6376   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.7021   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    1.7574    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304    2.6311    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    1.6100    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345    1.9448    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    2.9521    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    3.1939    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    2.1970    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.3964    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    1.5031    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.6589    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.9348    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.1322    1.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    0.3569    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.6360    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -1.9077    2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.5915    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.5848    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742   -0.6233    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.3116    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -2.4724    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -3.2510    2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416   -2.1014    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061   -0.8048    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2651   -0.7655    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0219   -0.1385   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1019    0.5989    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6655    1.3099   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7544    2.1741   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8143    1.6002    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073    2.8901    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5134    1.2909    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4634    1.7365    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4701   -0.2187    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3260   -0.5045    2.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.9992   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7007   -1.6276   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967   -0.9358   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -1.3581   -1.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.4338   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.3996   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.9727   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.3136   -1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.3499   -2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.7105   -3.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.3568   -4.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.6990   -5.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.6638   -4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -3.7475   -4.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -2.7034   -2.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -3.7299   -2.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -1.3331   -2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.0026   -3.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    0.7444    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.0545    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.7746    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.2975   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    0.6290    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -0.0110    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -0.3140    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593    0.9566    1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479    1.8180    3.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767    0.9628    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   -0.1900    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   -1.5157    1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -1.3749   -4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5756   -0.3528   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    0.1929   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6917   -2.4442   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7965   -1.2920    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5481   -0.1510   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8982    1.0110    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4297    1.0126   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4382   -2.6888   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001   -0.9977   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2949    2.2918    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    3.4016    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9566    3.1193   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    0.7841   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    2.2401   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    2.6343    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    3.9177    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    4.2224    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    3.4569    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.1885   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    2.1629    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.8137    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    1.3391    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.7059    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -0.3897    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.0973    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.2949    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    0.4623    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -3.1531    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880   -2.6972    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   -3.5340    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804   -4.2189    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2105   -2.8740    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2571   -2.9516   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8613   -2.4148   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099   -0.0034   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -2.3506   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    2.4689    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    1.6787   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    1.6810   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.6854   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.7429   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -2.4938   -5.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -2.1650   -4.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7873    0.0148    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.1257    2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.9709    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.3275   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -0.3497   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.1096   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -0.0175    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.4450    3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -1.0553    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -0.7974    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -0.9728    2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    1.7916    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    1.4130    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.8954    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    1.6568    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    0.0265    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9357   -2.1217    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760   -1.4033    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6196   -2.1729    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 34 37  1  0
 37 38  1  0
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 39 40  1  0
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 41 42  1  0
 30 43  1  0
 43 44  1  0
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 24 47  1  0
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 49 50  1  0
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 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 17 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
  7  2  1  0
 70  9  1  0
 71  5  1  0
 68 11  1  0
 65 12  1  0
 63 15  1  0
 49 19  1  0
 59 51  1  0
 45 26  1  0
 41 32  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  7 81  1  0
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  9 83  1  0
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 28101  1  0
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 30105  1  0
 32106  1  0
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 36110  1  0
 37111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
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 42116  1  0
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 45119  1  0
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 69148  1  0
 69149  1  0
 70150  1  0
 71151  1  0
 72152  1  0
 72153  1  0
 72154  1  0
M  END
Download

PDB for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

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      10.754   6.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.203   5.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.279   3.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.159   2.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.233   1.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.778   1.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.795   2.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.764   1.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.448   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.101   1.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.072  -0.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.391  -1.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.739  -0.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.058  -1.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.405  -0.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.433   1.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.112   1.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.142   3.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.487   4.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.809   3.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.994   4.886   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.635   2.997   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.661   4.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.057   3.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.320   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.183   6.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.446   7.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.787   6.955   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.527   6.072   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.725  -1.119   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.591  -0.326   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.568   1.214   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.885   2.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.859   3.544   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.178   4.340   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.967  -2.610   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.939  -1.072   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.260  -0.277   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.608  -1.024   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.232   1.260   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.949   2.292   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.843   1.638   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.006   2.648   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.461   2.146   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.623   3.157   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.973  -0.883   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.136   0.128   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.591  -0.374   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.886  -1.886   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.756   0.639   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.211   0.136   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.373   1.147   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.078   2.654   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -13.238   3.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.946   5.179   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.108   6.190   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.021  -5.692   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.343  -4.899   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.687  -5.646   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.716  -7.186   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.302  -2.517   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.978  -3.313   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.633  -2.566   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.314  -3.357   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.121  -0.867   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -13.829   0.644   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.988   1.655   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -14.696   3.164   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -15.858   4.175   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -6.009  -4.850   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.354  -5.597   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -16.446   1.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5   16   20                                                  
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    6   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3    6   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   23   28                                                       
CONECT   30   11   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37   64                                                       
CONECT   37   31   36   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   33   38   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   42   46   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   44   48   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   66                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   68                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   57   59   64                                                  
CONECT   59   58   60   70                                                  
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   61   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   36   58   63                                                  
CONECT   65   66                                                            
CONECT   66   52   65   67                                                  
CONECT   67   66   68   72                                                  
CONECT   68   54   67   69                                                  
CONECT   69   68                                                            
CONECT   70   59   62   71                                                  
CONECT   71   70                                                            
CONECT   72   67                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END
Download

3D PDB for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

COMPND    HMDB0029309
HETATM    1  C1  UNL     1      12.523  -0.698  -3.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.147  -1.489  -1.975  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.608  -0.690  -0.777  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.550   0.363  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.217  -0.234  -0.136  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.091  -1.475  -0.686  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.663  -1.638  -1.920  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.258   0.702  -0.615  1.00  0.00           O  
HETATM    9  C7  UNL     1       9.357   1.757   0.290  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.130   2.631   0.320  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.138   1.610   0.697  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.735   1.945   0.764  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.194   2.952   1.672  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.757   3.194   1.259  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.008   2.197   0.870  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.578   2.396   0.456  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.688   1.503   1.278  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.055   0.659   0.485  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.417   0.935   0.619  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.018  -0.132   1.372  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.249   0.357   1.824  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.739  -0.636   2.838  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.826  -1.908   2.262  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.220   0.591   0.725  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.769  -0.585   0.301  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.174  -0.623   0.335  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.641  -1.312   1.428  1.00  0.00           O  
HETATM   28  C21 UNL     1      -7.283  -2.472   1.163  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.713  -3.251   2.363  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.442  -2.101   0.226  1.00  0.00           C  
HETATM   31  O8  UNL     1      -8.906  -0.805   0.454  1.00  0.00           O  
HETATM   32  C24 UNL     1     -10.265  -0.765   0.728  1.00  0.00           C  
HETATM   33  O9  UNL     1     -11.022  -0.138  -0.212  1.00  0.00           O  
HETATM   34  C25 UNL     1     -12.102   0.599   0.186  1.00  0.00           C  
HETATM   35  C26 UNL     1     -12.665   1.310  -1.017  1.00  0.00           C  
HETATM   36  O10 UNL     1     -11.754   2.174  -1.620  1.00  0.00           O  
HETATM   37  C27 UNL     1     -11.814   1.600   1.258  1.00  0.00           C  
HETATM   38  O11 UNL     1     -11.707   2.890   0.758  1.00  0.00           O  
HETATM   39  C28 UNL     1     -10.513   1.291   1.977  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.463   1.737   1.202  1.00  0.00           O  
HETATM   41  C29 UNL     1     -10.470  -0.219   2.100  1.00  0.00           C  
HETATM   42  O13 UNL     1      -9.326  -0.504   2.866  1.00  0.00           O  
HETATM   43  C30 UNL     1      -7.760  -1.999  -1.124  1.00  0.00           C  
HETATM   44  O14 UNL     1      -8.701  -1.628  -2.088  1.00  0.00           O  
HETATM   45  C31 UNL     1      -6.697  -0.936  -0.997  1.00  0.00           C  
HETATM   46  O15 UNL     1      -5.615  -1.358  -1.822  1.00  0.00           O  
HETATM   47  C32 UNL     1      -3.581   1.434  -0.388  1.00  0.00           C  
HETATM   48  O16 UNL     1      -4.347   1.400  -1.525  1.00  0.00           O  
HETATM   49  C33 UNL     1      -2.167   0.973  -0.673  1.00  0.00           C  
HETATM   50  O17 UNL     1      -2.272  -0.314  -1.206  1.00  0.00           O  
HETATM   51  C34 UNL     1      -1.810  -0.350  -2.527  1.00  0.00           C  
HETATM   52  O18 UNL     1      -2.859  -0.711  -3.316  1.00  0.00           O  
HETATM   53  C35 UNL     1      -2.542  -1.357  -4.501  1.00  0.00           C  
HETATM   54  C36 UNL     1      -3.838  -1.699  -5.203  1.00  0.00           C  
HETATM   55  C37 UNL     1      -1.827  -2.664  -4.254  1.00  0.00           C  
HETATM   56  O19 UNL     1      -2.675  -3.748  -4.481  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.238  -2.703  -2.856  1.00  0.00           C  
HETATM   58  O20 UNL     1      -0.317  -3.730  -2.720  1.00  0.00           O  
HETATM   59  C39 UNL     1      -0.674  -1.333  -2.576  1.00  0.00           C  
HETATM   60  O21 UNL     1       0.265  -1.003  -3.554  1.00  0.00           O  
HETATM   61  C40 UNL     1       1.477   0.744   2.324  1.00  0.00           C  
HETATM   62  C41 UNL     1       2.697   0.054   1.854  1.00  0.00           C  
HETATM   63  C42 UNL     1       3.520   0.775   0.835  1.00  0.00           C  
HETATM   64  C43 UNL     1       3.142   0.297  -0.587  1.00  0.00           C  
HETATM   65  C44 UNL     1       4.969   0.629   0.977  1.00  0.00           C  
HETATM   66  C45 UNL     1       5.497  -0.011   2.212  1.00  0.00           C  
HETATM   67  C46 UNL     1       6.999  -0.314   2.055  1.00  0.00           C  
HETATM   68  C47 UNL     1       7.759   0.957   1.928  1.00  0.00           C  
HETATM   69  C48 UNL     1       7.548   1.818   3.183  1.00  0.00           C  
HETATM   70  C49 UNL     1       9.177   0.963   1.605  1.00  0.00           C  
HETATM   71  C50 UNL     1      10.012  -0.190   1.364  1.00  0.00           C  
HETATM   72  C51 UNL     1       9.694  -1.516   1.958  1.00  0.00           C  
HETATM   73  H1  UNL     1      12.514  -1.375  -4.092  1.00  0.00           H  
HETATM   74  H2  UNL     1      13.576  -0.353  -3.057  1.00  0.00           H  
HETATM   75  H3  UNL     1      11.866   0.193  -3.338  1.00  0.00           H  
HETATM   76  H4  UNL     1      12.692  -2.444  -2.022  1.00  0.00           H  
HETATM   77  H5  UNL     1      12.796  -1.292   0.112  1.00  0.00           H  
HETATM   78  H6  UNL     1      13.548  -0.151  -1.014  1.00  0.00           H  
HETATM   79  H7  UNL     1      11.898   1.011   0.313  1.00  0.00           H  
HETATM   80  H8  UNL     1      11.430   1.013  -1.406  1.00  0.00           H  
HETATM   81  H9  UNL     1      10.438  -2.689  -2.266  1.00  0.00           H  
HETATM   82  H10 UNL     1      10.200  -0.998  -2.698  1.00  0.00           H  
HETATM   83  H11 UNL     1      10.295   2.292   0.250  1.00  0.00           H  
HETATM   84  H12 UNL     1       8.321   3.402   1.103  1.00  0.00           H  
HETATM   85  H13 UNL     1       7.957   3.119  -0.663  1.00  0.00           H  
HETATM   86  H14 UNL     1       7.223   0.784  -0.084  1.00  0.00           H  
HETATM   87  H15 UNL     1       5.415   2.240  -0.284  1.00  0.00           H  
HETATM   88  H16 UNL     1       5.088   2.634   2.739  1.00  0.00           H  
HETATM   89  H17 UNL     1       5.743   3.918   1.576  1.00  0.00           H  
HETATM   90  H18 UNL     1       3.366   4.222   1.299  1.00  0.00           H  
HETATM   91  H19 UNL     1       1.344   3.457   0.636  1.00  0.00           H  
HETATM   92  H20 UNL     1       1.505   2.188  -0.606  1.00  0.00           H  
HETATM   93  H21 UNL     1      -0.009   2.163   1.830  1.00  0.00           H  
HETATM   94  H22 UNL     1      -1.651   1.814   1.223  1.00  0.00           H  
HETATM   95  H23 UNL     1      -3.033   1.339   2.312  1.00  0.00           H  
HETATM   96  H24 UNL     1      -3.060  -0.706   3.719  1.00  0.00           H  
HETATM   97  H25 UNL     1      -4.777  -0.390   3.201  1.00  0.00           H  
HETATM   98  H26 UNL     1      -3.111  -2.097   1.616  1.00  0.00           H  
HETATM   99  H27 UNL     1      -5.029   1.295   1.113  1.00  0.00           H  
HETATM  100  H28 UNL     1      -6.443   0.462   0.587  1.00  0.00           H  
HETATM  101  H29 UNL     1      -6.595  -3.153   0.583  1.00  0.00           H  
HETATM  102  H30 UNL     1      -7.488  -2.697   3.323  1.00  0.00           H  
HETATM  103  H31 UNL     1      -8.793  -3.534   2.314  1.00  0.00           H  
HETATM  104  H32 UNL     1      -7.180  -4.219   2.478  1.00  0.00           H  
HETATM  105  H33 UNL     1      -9.211  -2.874   0.260  1.00  0.00           H  
HETATM  106  H34 UNL     1     -10.612  -1.851   0.760  1.00  0.00           H  
HETATM  107  H35 UNL     1     -12.879  -0.105   0.540  1.00  0.00           H  
HETATM  108  H36 UNL     1     -13.088   0.599  -1.760  1.00  0.00           H  
HETATM  109  H37 UNL     1     -13.517   1.953  -0.655  1.00  0.00           H  
HETATM  110  H38 UNL     1     -11.817   2.053  -2.591  1.00  0.00           H  
HETATM  111  H39 UNL     1     -12.605   1.609   2.027  1.00  0.00           H  
HETATM  112  H40 UNL     1     -12.583   3.383   0.794  1.00  0.00           H  
HETATM  113  H41 UNL     1     -10.450   1.817   2.946  1.00  0.00           H  
HETATM  114  H42 UNL     1      -9.697   1.830   0.237  1.00  0.00           H  
HETATM  115  H43 UNL     1     -11.389  -0.609   2.591  1.00  0.00           H  
HETATM  116  H44 UNL     1      -9.245   0.125   3.640  1.00  0.00           H  
HETATM  117  H45 UNL     1      -7.257  -2.952  -1.388  1.00  0.00           H  
HETATM  118  H46 UNL     1      -8.861  -2.415  -2.632  1.00  0.00           H  
HETATM  119  H47 UNL     1      -7.110  -0.003  -1.518  1.00  0.00           H  
HETATM  120  H48 UNL     1      -5.637  -2.351  -1.864  1.00  0.00           H  
HETATM  121  H49 UNL     1      -3.504   2.469   0.036  1.00  0.00           H  
HETATM  122  H50 UNL     1      -5.270   1.679  -1.261  1.00  0.00           H  
HETATM  123  H51 UNL     1      -1.727   1.681  -1.412  1.00  0.00           H  
HETATM  124  H52 UNL     1      -1.474   0.685  -2.798  1.00  0.00           H  
HETATM  125  H53 UNL     1      -1.947  -0.743  -5.191  1.00  0.00           H  
HETATM  126  H54 UNL     1      -3.692  -2.494  -5.966  1.00  0.00           H  
HETATM  127  H55 UNL     1      -4.509  -2.165  -4.429  1.00  0.00           H  
HETATM  128  H56 UNL     1      -4.297  -0.793  -5.609  1.00  0.00           H  
HETATM  129  H57 UNL     1      -0.991  -2.742  -4.965  1.00  0.00           H  
HETATM  130  H58 UNL     1      -2.944  -4.157  -3.621  1.00  0.00           H  
HETATM  131  H59 UNL     1      -2.078  -2.937  -2.164  1.00  0.00           H  
HETATM  132  H60 UNL     1      -0.397  -4.417  -3.458  1.00  0.00           H  
HETATM  133  H61 UNL     1      -0.167  -1.303  -1.567  1.00  0.00           H  
HETATM  134  H62 UNL     1       0.776  -1.792  -3.863  1.00  0.00           H  
HETATM  135  H63 UNL     1       1.783   1.442   3.160  1.00  0.00           H  
HETATM  136  H64 UNL     1       0.787   0.015   2.791  1.00  0.00           H  
HETATM  137  H65 UNL     1       3.351  -0.126   2.753  1.00  0.00           H  
HETATM  138  H66 UNL     1       2.400  -0.971   1.520  1.00  0.00           H  
HETATM  139  H67 UNL     1       2.255  -0.327  -0.603  1.00  0.00           H  
HETATM  140  H68 UNL     1       3.976  -0.350  -0.985  1.00  0.00           H  
HETATM  141  H69 UNL     1       3.048   1.110  -1.299  1.00  0.00           H  
HETATM  142  H70 UNL     1       5.356  -0.018   0.124  1.00  0.00           H  
HETATM  143  H71 UNL     1       5.240   0.445   3.158  1.00  0.00           H  
HETATM  144  H72 UNL     1       5.050  -1.055   2.262  1.00  0.00           H  
HETATM  145  H73 UNL     1       7.019  -0.797   1.032  1.00  0.00           H  
HETATM  146  H74 UNL     1       7.239  -0.973   2.877  1.00  0.00           H  
HETATM  147  H75 UNL     1       8.524   1.792   3.759  1.00  0.00           H  
HETATM  148  H76 UNL     1       6.826   1.413   3.881  1.00  0.00           H  
HETATM  149  H77 UNL     1       7.446   2.895   2.932  1.00  0.00           H  
HETATM  150  H78 UNL     1       9.727   1.657   2.328  1.00  0.00           H  
HETATM  151  H79 UNL     1      11.056   0.026   1.766  1.00  0.00           H  
HETATM  152  H80 UNL     1       8.936  -2.122   1.454  1.00  0.00           H  
HETATM  153  H81 UNL     1       9.576  -1.403   3.050  1.00  0.00           H  
HETATM  154  H82 UNL     1      10.620  -2.173   1.869  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    7   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6    8   71
CONECT    6    7
CONECT    7   81   82
CONECT    8    9
CONECT    9   10   70   83
CONECT   10   11   84   85
CONECT   11   12   68   86
CONECT   12   13   65   87
CONECT   13   14   88   89
CONECT   14   15   15   90
CONECT   15   16   63
CONECT   16   17   91   92
CONECT   17   18   61   93
CONECT   18   19
CONECT   19   20   49   94
CONECT   20   21
CONECT   21   22   24   95
CONECT   22   23   96   97
CONECT   23   98
CONECT   24   25   47   99
CONECT   25   26
CONECT   26   27   45  100
CONECT   27   28
CONECT   28   29   30  101
CONECT   29  102  103  104
CONECT   30   31   43  105
CONECT   31   32
CONECT   32   33   41  106
CONECT   33   34
CONECT   34   35   37  107
CONECT   35   36  108  109
CONECT   36  110
CONECT   37   38   39  111
CONECT   38  112
CONECT   39   40   41  113
CONECT   40  114
CONECT   41   42  115
CONECT   42  116
CONECT   43   44   45  117
CONECT   44  118
CONECT   45   46  119
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50   51
CONECT   51   52   59  124
CONECT   52   53
CONECT   53   54   55  125
CONECT   54  126  127  128
CONECT   55   56   57  129
CONECT   56  130
CONECT   57   58   59  131
CONECT   58  132
CONECT   59   60  133
CONECT   60  134
CONECT   61   62  135  136
CONECT   62   63  137  138
CONECT   63   64   65
CONECT   64  139  140  141
CONECT   65   66  142
CONECT   66   67  143  144
CONECT   67   68  145  146
CONECT   68   69   70
CONECT   69  147  148  149
CONECT   70   71  150
CONECT   71   72  151
CONECT   72  152  153  154
END
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SMILES for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0029309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H82O21
Average Molecular Weight1031.1842
Monoisotopic Molecular Weight1030.534859686
IUPAC Name2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number113576-37-7
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3
InChI KeyUQSVUVUFOGJARD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
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 role
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 Solubility0.64 g/LALOGPS
logP0.51ALOGPS
logP-0.062ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area314.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity246.83 m³·mol⁻¹ChemAxon
Polarizability110.01 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]-339.83130932474
DeepCCS[M+Na]+313.79530932474
AllCCS[M+H]+301.832859911
AllCCS[M+H-H2O]+302.432859911
AllCCS[M+NH4]+301.332859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-274.532859911
AllCCS[M+Na-2H]-280.832859911
AllCCS[M+HCOO]-287.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 10V, Positive-QTOFsplash10-014i-8203520791-ef6d1d5dacd1e620fd162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 20V, Positive-QTOFsplash10-0100-2223550940-4eb4071aa7f11ea04b722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 40V, Positive-QTOFsplash10-0100-9304560720-4086013ac9c20cd718082015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 10V, Negative-QTOFsplash10-03xr-9411201130-85986a2b180d3c75d46b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 20V, Negative-QTOFsplash10-03di-7912510431-61e2f7c0e2e926fd01282015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 40V, Negative-QTOFsplash10-03di-5901410200-402f43c9ffaf1cb1e25d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 10V, Negative-QTOFsplash10-004i-9100000001-bff4d6149e638eed14f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 20V, Negative-QTOFsplash10-06vi-9401100105-edc5ad96764cbf8e7be92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 40V, Negative-QTOFsplash10-0abc-9610064511-889493968abe87cff04e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 10V, Positive-QTOFsplash10-01q9-9602000220-e279a77793b2059b1fdb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 20V, Positive-QTOFsplash10-00ba-4903020310-b083e56d63f4603daa152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] 40V, Positive-QTOFsplash10-00o1-7931000000-5e06841ff2e5b6755c422021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000365
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13964437
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.