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Showing metabocard for Protodioscin (HMDB0034062)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:50:34 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034062
Secondary Accession Numbers
  • HMDB34062
Metabolite Identification
Common NameProtodioscin
DescriptionProtodioscin, also known as NSC 698796 or saponin c?, 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. Protodioscin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034062 (Protodioscin)


  Mrv0541 02241214282D          

 73 81  0  0  0  0            999 V2000
    3.4643    2.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7156    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034062 (Protodioscin)

HMDB0034062
     RDKit          3D
Protodioscin
157165  0  0  0  0  0  0  0  0999 V2000
    9.2759   -2.7594   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824   -1.6003    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283   -0.8307    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -0.2274   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.5547   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.5092    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.3434    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.5384   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.7022    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.6475    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.6170   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.0571   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.2413   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.1039   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.2334   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    1.9966    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9578    1.3630    2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5713   -0.7037   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5689   -0.9876   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895   -2.1743   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0100   -0.4047    1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034062 (Protodioscin)


  Mrv0541 02241214282D          

 73 81  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034062

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3

> <INCHI_KEY>
LVTJOONKWUXEFR-UHFFFAOYSA-N

> <FORMULA>
C51H84O22

> <MOLECULAR_WEIGHT>
1049.1995

> <EXACT_MASS>
1048.545424372

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
114.19681885943072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.223920767666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.957788074375062

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505555253225195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505485365176

> <JCHEM_POLAR_SURFACE_AREA>
346.06

> <JCHEM_REFRACTIVITY>
250.3418000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034062 (Protodioscin)

HMDB0034062
     RDKit          3D
Protodioscin
157165  0  0  0  0  0  0  0  0999 V2000
    9.2759   -2.7594   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824   -1.6003    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283   -0.8307    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -0.2274   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.5547   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.5092    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.3434    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.5384   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.7022    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.6475    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.6170   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.0571   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.2413   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.1039   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.2334   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    1.9966    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    1.1022    1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    1.0554    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578    1.3630    2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3179    1.4508    2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6058    1.4610    4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720    2.5397    4.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324    0.2473    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703   -0.3170    2.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2708   -0.3147    2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7103   -1.5882    2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9819   -1.7059    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9382   -2.2025    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7144   -0.3833    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0186   -0.5133    1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6543    0.1461    3.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0735   -0.9221    3.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1996    0.4412    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9515    0.0007    4.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.8214    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009   -2.0629    1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679   -0.3144    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141   -0.1843   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -1.0588   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5851   -1.9328   -1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -2.2814   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -3.1668   -3.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3087   -1.0361   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   -1.4495   -4.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1486   -0.1221   -3.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -0.2353   -4.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -0.2464   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -0.8626   -3.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    3.1896    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    3.2874    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    1.9645    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.2801    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    2.0401    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    2.9256   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.6280   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    1.6496   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    2.4942    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.8216   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.1515   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    2.5068   -2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713   -0.7037   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -1.3635   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   -0.5045   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689   -0.9876   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895   -2.1743   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6741   -2.8138   -2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   -1.8838   -2.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630   -1.9380   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4277   -2.9027    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   -0.5985    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0100   -0.4047    1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7202   -0.3923    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175   -1.2450    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   -3.3884   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -3.3632   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -2.4996   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6256   -2.0705    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -1.4921    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -0.0347    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    0.5359   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -1.0118   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089    1.7343    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.3409   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.4667   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -1.1636    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.8636    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.0027    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.0452   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.4935   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.3553   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.2179   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    1.7516   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.3830   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    1.8306    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345    2.4109    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    1.5032    4.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2201   -0.5826   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3841   -2.1330   -4.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    0.9359   -3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2372    0.1837   -5.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1629    3.1789    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    3.1846    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.9169    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.5974   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.4699   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.9111   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    2.5195   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    3.2270   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906   -0.4002   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5732    0.1867    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4325    0.4992   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275   -2.8390   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1420   -3.7920   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -2.8807   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906   -1.0946   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3269   -1.9568   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180   -3.1316    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186    0.2403   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    0.1351    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6610    0.6546    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726   -0.8276    2.8705 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 37 18  1  0
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 69153  1  0
 70154  1  0
 71155  1  0
 72156  1  0
 73157  1  0
M  END
Download

PDB for HMDB0034062 (Protodioscin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.467   4.210   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.097   2.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.620   2.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.197   1.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.722   0.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   2.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.810   0.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.861  -0.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.171   0.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.529  -0.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.580  -2.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.276  -2.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.918  -2.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.611  -2.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.749  -2.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.804  -0.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.501   0.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.449   1.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.911   2.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.220   1.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.431   3.129   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.223   4.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.647   3.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.699   2.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.562   0.749   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.043   1.176   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.615  -0.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.164   0.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.300  -0.573   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.824  -0.788   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.402  -2.213   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.927  -2.431   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.505  -3.858   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.030  -4.072   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.605  -5.501   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.927  -3.214   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.455  -3.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.033  -4.854   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.555  -5.070   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.135  -6.500   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.083  -6.069   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.940  -2.737   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.250  -1.920   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.610  -2.644   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.914  -1.828   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.275  -2.549   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.329  -4.090   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.117   1.789   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.421   2.603   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.367   4.143   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.006   4.865   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.338   5.052   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.032   4.233   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.086   2.695   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.779   1.879   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.835   0.341   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.196  -0.380   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.500   0.434   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.446   1.974   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.674   4.957   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.620   6.500   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.860  -0.290   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.165   0.526   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.525  -0.195   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -12.579  -1.735   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -13.940  -2.459   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.996  -3.997   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -13.778   2.161   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -13.832   0.619   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -15.193  -0.105   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -15.247  -1.643   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -16.605  -2.364   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -16.499   0.714   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24   28                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    2   22   24                                                  
CONECT   24   20   23   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26    2   25                                                       
CONECT   27   25   28                                                       
CONECT   28   16   20   27                                                  
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   11   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   62                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   55                                                  
CONECT   50   49   51   60                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   49   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   43   56   58                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58                                                            
CONECT   60   50   53   61                                                  
CONECT   61   60                                                            
CONECT   62   45   58   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   64   68   70                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END
Download

3D PDB for HMDB0034062 (Protodioscin)

COMPND    HMDB0034062
HETATM    1  C1  UNL     1       9.276  -2.759  -0.833  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.382  -1.600   0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.128  -0.831   0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.521  -0.227  -0.916  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.268   0.555  -0.474  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.779   1.509   0.410  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.428  -0.343   0.131  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.316  -0.538  -0.685  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.057  -0.702   0.114  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.448   0.647   0.268  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.981   0.617  -0.032  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.547   0.057  -1.309  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.916   0.241  -1.466  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.577   1.104  -0.717  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.044   1.233  -0.936  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.758   1.997   0.129  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.215   1.102   1.089  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.588   1.055   1.245  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.958   1.363   2.557  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.318   1.451   2.713  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.606   1.461   4.212  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.972   2.540   4.831  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.032   0.247   2.135  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.970  -0.317   2.966  1.00  0.00           O  
HETATM   25  C19 UNL     1     -10.271  -0.315   2.471  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.710  -1.588   2.148  1.00  0.00           O  
HETATM   27  C20 UNL     1     -11.982  -1.706   1.711  1.00  0.00           C  
HETATM   28  C21 UNL     1     -11.938  -2.202   0.257  1.00  0.00           C  
HETATM   29  C22 UNL     1     -12.714  -0.383   1.672  1.00  0.00           C  
HETATM   30  O8  UNL     1     -14.019  -0.513   1.240  1.00  0.00           O  
HETATM   31  C23 UNL     1     -12.654   0.146   3.106  1.00  0.00           C  
HETATM   32  O9  UNL     1     -13.073  -0.922   3.921  1.00  0.00           O  
HETATM   33  C24 UNL     1     -11.200   0.441   3.358  1.00  0.00           C  
HETATM   34  O10 UNL     1     -10.951   0.001   4.679  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.957  -0.821   1.940  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.501  -2.063   1.706  1.00  0.00           O  
HETATM   37  C26 UNL     1      -6.068  -0.314   0.815  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.914  -0.184  -0.295  1.00  0.00           O  
HETATM   39  C27 UNL     1      -6.559  -1.059  -1.344  1.00  0.00           C  
HETATM   40  O13 UNL     1      -7.585  -1.933  -1.488  1.00  0.00           O  
HETATM   41  C28 UNL     1      -7.985  -2.281  -2.743  1.00  0.00           C  
HETATM   42  C29 UNL     1      -6.988  -3.167  -3.418  1.00  0.00           C  
HETATM   43  C30 UNL     1      -8.309  -1.036  -3.520  1.00  0.00           C  
HETATM   44  O14 UNL     1      -8.683  -1.450  -4.822  1.00  0.00           O  
HETATM   45  C31 UNL     1      -7.149  -0.122  -3.602  1.00  0.00           C  
HETATM   46  O15 UNL     1      -6.574  -0.235  -4.874  1.00  0.00           O  
HETATM   47  C32 UNL     1      -6.151  -0.246  -2.510  1.00  0.00           C  
HETATM   48  O16 UNL     1      -5.014  -0.863  -3.090  1.00  0.00           O  
HETATM   49  C33 UNL     1      -3.086   3.190   0.679  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.656   3.287   0.226  1.00  0.00           C  
HETATM   51  C35 UNL     1      -0.980   1.965   0.340  1.00  0.00           C  
HETATM   52  C36 UNL     1      -1.279   1.280   1.676  1.00  0.00           C  
HETATM   53  C37 UNL     1       0.518   2.040   0.216  1.00  0.00           C  
HETATM   54  C38 UNL     1       1.050   2.926  -0.846  1.00  0.00           C  
HETATM   55  C39 UNL     1       2.427   2.628  -1.314  1.00  0.00           C  
HETATM   56  C40 UNL     1       3.246   1.650  -0.528  1.00  0.00           C  
HETATM   57  C41 UNL     1       3.980   2.494   0.534  1.00  0.00           C  
HETATM   58  C42 UNL     1       4.122   0.822  -1.350  1.00  0.00           C  
HETATM   59  C43 UNL     1       5.523   1.152  -1.641  1.00  0.00           C  
HETATM   60  C44 UNL     1       5.923   2.507  -2.024  1.00  0.00           C  
HETATM   61  C45 UNL     1      10.571  -0.704  -0.167  1.00  0.00           C  
HETATM   62  O17 UNL     1      11.786  -1.364  -0.047  1.00  0.00           O  
HETATM   63  C46 UNL     1      12.861  -0.504  -0.278  1.00  0.00           C  
HETATM   64  O18 UNL     1      13.569  -0.988  -1.366  1.00  0.00           O  
HETATM   65  C47 UNL     1      14.189  -2.174  -0.996  1.00  0.00           C  
HETATM   66  C48 UNL     1      14.674  -2.814  -2.296  1.00  0.00           C  
HETATM   67  O19 UNL     1      15.557  -1.884  -2.863  1.00  0.00           O  
HETATM   68  C49 UNL     1      15.363  -1.938  -0.059  1.00  0.00           C  
HETATM   69  O20 UNL     1      15.428  -2.903   0.925  1.00  0.00           O  
HETATM   70  C50 UNL     1      15.182  -0.598   0.579  1.00  0.00           C  
HETATM   71  O21 UNL     1      16.010  -0.405   1.670  1.00  0.00           O  
HETATM   72  C51 UNL     1      13.720  -0.392   0.943  1.00  0.00           C  
HETATM   73  O22 UNL     1      13.317  -1.245   1.977  1.00  0.00           O  
HETATM   74  H1  UNL     1      10.191  -3.388  -0.692  1.00  0.00           H  
HETATM   75  H2  UNL     1       8.405  -3.363  -0.514  1.00  0.00           H  
HETATM   76  H3  UNL     1       9.263  -2.500  -1.911  1.00  0.00           H  
HETATM   77  H4  UNL     1       9.626  -2.070   1.115  1.00  0.00           H  
HETATM   78  H5  UNL     1       7.368  -1.492   0.802  1.00  0.00           H  
HETATM   79  H6  UNL     1       8.369  -0.035   1.072  1.00  0.00           H  
HETATM   80  H7  UNL     1       8.225   0.536  -1.300  1.00  0.00           H  
HETATM   81  H8  UNL     1       7.242  -1.012  -1.617  1.00  0.00           H  
HETATM   82  H9  UNL     1       7.709   1.734   0.237  1.00  0.00           H  
HETATM   83  H10 UNL     1       4.478  -1.341  -1.434  1.00  0.00           H  
HETATM   84  H11 UNL     1       2.447  -1.467  -0.363  1.00  0.00           H  
HETATM   85  H12 UNL     1       3.389  -1.164   1.093  1.00  0.00           H  
HETATM   86  H13 UNL     1       2.482   0.864   1.383  1.00  0.00           H  
HETATM   87  H14 UNL     1       0.510   0.003   0.786  1.00  0.00           H  
HETATM   88  H15 UNL     1       0.714  -1.045  -1.332  1.00  0.00           H  
HETATM   89  H16 UNL     1       0.988   0.493  -2.228  1.00  0.00           H  
HETATM   90  H17 UNL     1      -1.470  -0.355  -2.227  1.00  0.00           H  
HETATM   91  H18 UNL     1      -3.505   0.218  -1.103  1.00  0.00           H  
HETATM   92  H19 UNL     1      -3.259   1.752  -1.916  1.00  0.00           H  
HETATM   93  H20 UNL     1      -4.722   2.383  -0.337  1.00  0.00           H  
HETATM   94  H21 UNL     1      -6.024   1.831   0.546  1.00  0.00           H  
HETATM   95  H22 UNL     1      -7.734   2.411   2.297  1.00  0.00           H  
HETATM   96  H23 UNL     1      -8.696   1.503   4.313  1.00  0.00           H  
HETATM   97  H24 UNL     1      -7.218   0.504   4.613  1.00  0.00           H  
HETATM   98  H25 UNL     1      -6.358   2.177   5.538  1.00  0.00           H  
HETATM   99  H26 UNL     1      -8.459   0.605   1.171  1.00  0.00           H  
HETATM  100  H27 UNL     1     -10.224   0.217   1.496  1.00  0.00           H  
HETATM  101  H28 UNL     1     -12.627  -2.388   2.301  1.00  0.00           H  
HETATM  102  H29 UNL     1     -11.020  -2.790   0.060  1.00  0.00           H  
HETATM  103  H30 UNL     1     -11.963  -1.380  -0.468  1.00  0.00           H  
HETATM  104  H31 UNL     1     -12.790  -2.885   0.059  1.00  0.00           H  
HETATM  105  H32 UNL     1     -12.204   0.373   1.032  1.00  0.00           H  
HETATM  106  H33 UNL     1     -14.227  -1.483   1.230  1.00  0.00           H  
HETATM  107  H34 UNL     1     -13.238   1.049   3.266  1.00  0.00           H  
HETATM  108  H35 UNL     1     -13.953  -1.252   3.665  1.00  0.00           H  
HETATM  109  H36 UNL     1     -11.046   1.516   3.346  1.00  0.00           H  
HETATM  110  H37 UNL     1     -11.632   0.351   5.302  1.00  0.00           H  
HETATM  111  H38 UNL     1      -6.359  -0.832   2.870  1.00  0.00           H  
HETATM  112  H39 UNL     1      -6.827  -2.769   1.867  1.00  0.00           H  
HETATM  113  H40 UNL     1      -5.256  -1.037   0.660  1.00  0.00           H  
HETATM  114  H41 UNL     1      -5.666  -1.634  -0.944  1.00  0.00           H  
HETATM  115  H42 UNL     1      -8.934  -2.878  -2.627  1.00  0.00           H  
HETATM  116  H43 UNL     1      -6.139  -3.335  -2.724  1.00  0.00           H  
HETATM  117  H44 UNL     1      -6.567  -2.729  -4.347  1.00  0.00           H  
HETATM  118  H45 UNL     1      -7.466  -4.124  -3.708  1.00  0.00           H  
HETATM  119  H46 UNL     1      -9.220  -0.583  -3.093  1.00  0.00           H  
HETATM  120  H47 UNL     1      -9.384  -2.133  -4.678  1.00  0.00           H  
HETATM  121  H48 UNL     1      -7.546   0.936  -3.564  1.00  0.00           H  
HETATM  122  H49 UNL     1      -7.237   0.184  -5.507  1.00  0.00           H  
HETATM  123  H50 UNL     1      -5.762   0.763  -2.186  1.00  0.00           H  
HETATM  124  H51 UNL     1      -4.835  -0.342  -3.937  1.00  0.00           H  
HETATM  125  H52 UNL     1      -3.203   3.334   1.771  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.583   4.114   0.244  1.00  0.00           H  
HETATM  127  H54 UNL     1      -1.696   3.571  -0.865  1.00  0.00           H  
HETATM  128  H55 UNL     1      -1.179   4.084   0.830  1.00  0.00           H  
HETATM  129  H56 UNL     1      -0.314   1.188   2.213  1.00  0.00           H  
HETATM  130  H57 UNL     1      -1.647   0.248   1.523  1.00  0.00           H  
HETATM  131  H58 UNL     1      -1.918   1.901   2.324  1.00  0.00           H  
HETATM  132  H59 UNL     1       0.989   2.334   1.181  1.00  0.00           H  
HETATM  133  H60 UNL     1       0.919   3.979  -0.516  1.00  0.00           H  
HETATM  134  H61 UNL     1       0.360   2.831  -1.737  1.00  0.00           H  
HETATM  135  H62 UNL     1       2.979   3.619  -1.317  1.00  0.00           H  
HETATM  136  H63 UNL     1       2.458   2.330  -2.376  1.00  0.00           H  
HETATM  137  H64 UNL     1       3.163   3.179   0.927  1.00  0.00           H  
HETATM  138  H65 UNL     1       4.697   3.185   0.093  1.00  0.00           H  
HETATM  139  H66 UNL     1       4.281   1.917   1.402  1.00  0.00           H  
HETATM  140  H67 UNL     1       3.584   0.597  -2.302  1.00  0.00           H  
HETATM  141  H68 UNL     1       5.810   0.470  -2.512  1.00  0.00           H  
HETATM  142  H69 UNL     1       6.648   2.911  -1.254  1.00  0.00           H  
HETATM  143  H70 UNL     1       6.570   2.519  -2.959  1.00  0.00           H  
HETATM  144  H71 UNL     1       5.130   3.227  -2.262  1.00  0.00           H  
HETATM  145  H72 UNL     1      10.491  -0.400  -1.240  1.00  0.00           H  
HETATM  146  H73 UNL     1      10.573   0.187   0.463  1.00  0.00           H  
HETATM  147  H74 UNL     1      12.433   0.499  -0.517  1.00  0.00           H  
HETATM  148  H75 UNL     1      13.427  -2.839  -0.563  1.00  0.00           H  
HETATM  149  H76 UNL     1      15.142  -3.792  -2.130  1.00  0.00           H  
HETATM  150  H77 UNL     1      13.791  -2.881  -2.967  1.00  0.00           H  
HETATM  151  H78 UNL     1      14.991  -1.095  -3.118  1.00  0.00           H  
HETATM  152  H79 UNL     1      16.327  -1.957  -0.620  1.00  0.00           H  
HETATM  153  H80 UNL     1      14.518  -3.132   1.290  1.00  0.00           H  
HETATM  154  H81 UNL     1      15.419   0.240  -0.137  1.00  0.00           H  
HETATM  155  H82 UNL     1      15.625   0.135   2.383  1.00  0.00           H  
HETATM  156  H83 UNL     1      13.661   0.655   1.346  1.00  0.00           H  
HETATM  157  H84 UNL     1      13.473  -0.828   2.871  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   61   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6    7   59
CONECT    6   82
CONECT    7    8
CONECT    8    9   58   83
CONECT    9   10   84   85
CONECT   10   11   56   86
CONECT   11   12   53   87
CONECT   12   13   88   89
CONECT   13   14   14   90
CONECT   14   15   51
CONECT   15   16   91   92
CONECT   16   17   49   93
CONECT   17   18
CONECT   18   19   37   94
CONECT   19   20
CONECT   20   21   23   95
CONECT   21   22   96   97
CONECT   22   98
CONECT   23   24   35   99
CONECT   24   25
CONECT   25   26   33  100
CONECT   26   27
CONECT   27   28   29  101
CONECT   28  102  103  104
CONECT   29   30   31  105
CONECT   30  106
CONECT   31   32   33  107
CONECT   32  108
CONECT   33   34  109
CONECT   34  110
CONECT   35   36   37  111
CONECT   36  112
CONECT   37   38  113
CONECT   38   39
CONECT   39   40   47  114
CONECT   40   41
CONECT   41   42   43  115
CONECT   42  116  117  118
CONECT   43   44   45  119
CONECT   44  120
CONECT   45   46   47  121
CONECT   46  122
CONECT   47   48  123
CONECT   48  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52   53
CONECT   52  129  130  131
CONECT   53   54  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57   58
CONECT   57  137  138  139
CONECT   58   59  140
CONECT   59   60  141
CONECT   60  142  143  144
CONECT   61   62  145  146
CONECT   62   63
CONECT   63   64   72  147
CONECT   64   65
CONECT   65   66   68  148
CONECT   66   67  149  150
CONECT   67  151
CONECT   68   69   70  152
CONECT   69  153
CONECT   70   71   72  154
CONECT   71  155
CONECT   72   73  156
CONECT   73  157
END
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SMILES for HMDB0034062 (Protodioscin)

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034062 (Protodioscin)

InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NSC 698796HMDB
Saponin c?HMDB
ProtoneodioscinHMDB
ProtodioscinMeSH
Chemical FormulaC51H84O22
Average Molecular Weight1049.1995
Monoisotopic Molecular Weight1048.545424372
IUPAC Name2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number55056-80-9
SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3
InChI KeyLVTJOONKWUXEFR-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 roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point190 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP-0.22ALOGPS
logP-1.2ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area346.06 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity250.34 m³·mol⁻¹ChemAxon
Polarizability114.2 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+306.72630932474
DeepCCS[M-H]-304.89330932474
DeepCCS[M-2H]-338.79830932474
DeepCCS[M+Na]+312.58630932474
AllCCS[M+H]+304.932859911
AllCCS[M+H-H2O]+305.532859911
AllCCS[M+NH4]+304.332859911
AllCCS[M+Na]+304.132859911
AllCCS[M-H]-292.932859911
AllCCS[M+Na-2H]-299.132859911
AllCCS[M+HCOO]-306.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 10V, Positive-QTOFsplash10-001a-6110180693-bed8bdf4b94c97fe4b5f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 20V, Positive-QTOFsplash10-052s-1220370951-5c7ca73832f61158be952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 40V, Positive-QTOFsplash10-0a4r-3213250930-ac533d5102bcd8103db82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 10V, Negative-QTOFsplash10-0h01-9400030353-a9291f2865c3ddfa4fcf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 20V, Negative-QTOFsplash10-03fu-5900051132-5a00f7647168ce7080a62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 40V, Negative-QTOFsplash10-03dl-4900150301-1464cb3c4903a6198a912015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 10V, Positive-QTOFsplash10-002k-9700000040-2bb0f9418b0b7bfeb1182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 20V, Positive-QTOFsplash10-0kbb-6903020823-766ae72a06877000fa442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 40V, Positive-QTOFsplash10-0a6s-9610010122-ce3b33eb0761e26155d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 10V, Negative-QTOFsplash10-0002-9200000012-a291c3f18415dda5b1c52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 20V, Negative-QTOFsplash10-052e-9400000013-60abf0511314048ebd012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protodioscin 40V, Negative-QTOFsplash10-0k96-9200000622-835e40aeed25a97166c82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen 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 IDFDB012311
KNApSAcK IDC00003596
Chemspider ID437743
KEGG Compound IDC08907
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkProtodioscin
METLIN IDNot Available
PubChem Compound500375
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.