Hmdb loader

Showing metabocard for Dulcin (HMDB0040616)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:10:35 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040616
Secondary Accession Numbers
  • HMDB40616
Metabolite Identification
Common NameDulcin
DescriptionDulcin belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Dulcin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040616 (Dulcin)

  Mrv0541 02241219062D          

 74 82  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0040616 (Dulcin)

HMDB0040616
     RDKit          3D
Dulcin
158166  0  0  0  0  0  0  0  0999 V2000
    2.3785   -4.6987    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -3.5808    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.1948    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.4682    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.2910    3.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.8662    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040616 (Dulcin)

  Mrv0541 02241219062D          

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M  END
> <DATABASE_ID>
HMDB0040616

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3

> <INCHI_KEY>
NWNUTSZTAUGIGA-UHFFFAOYSA-N

> <FORMULA>
C52H84O22

> <MOLECULAR_WEIGHT>
1061.2102

> <EXACT_MASS>
1060.545424372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
112.72009102422047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-0.9558827799999988

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185806562553624

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748579758260671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486883992378267

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
252.88610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040616 (Dulcin)

HMDB0040616
     RDKit          3D
Dulcin
158166  0  0  0  0  0  0  0  0999 V2000
    2.3785   -4.6987    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -3.5808    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.1948    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.4682    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.2910    3.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.8662    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.6186    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.3082    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.2959    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    0.4363    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.7578    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    1.6223    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458    2.9657    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    2.8713    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    2.1422   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    3.1098   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811    3.9978   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973    3.4010   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419    4.0089   -1.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8478    1.9204   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4797    1.6738   -2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.1858   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289    0.1485   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    0.9224    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708    1.6873    2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    0.8466    3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334   -0.0727    4.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    0.2335    3.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -1.1182    4.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.3954    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    1.2771    0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    0.4269    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.6984   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.3785   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.9184    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.8050    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -2.7496    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.3898   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -1.3512   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -2.7620   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.7370   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.4443   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    0.0575   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    1.0060   -2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2759    0.5538   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    0.4718   -3.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -0.2496   -4.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    0.4283   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1324    0.6204   -4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4980    1.6925   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3827    2.4322   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3133    1.2891   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956    0.5889   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6866    1.2829    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    0.7371    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2445   -0.1693    2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517   -1.5766    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2013   -1.6995    0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4397    0.2530    3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4459   -0.7318    3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0933    1.5196    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748    2.6268    3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0392    1.6219    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0457    0.7719    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.3395   -3.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.4374   -3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.8746   -3.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.6779   -2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.4813   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.5526   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.8465   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.6541   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -2.0281    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -3.3427    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -5.1029    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -5.4950    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2800    3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -3.8601    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -5.2829    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -3.8821    4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -2.0721    3.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -2.7682    4.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -0.4207    3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.4901    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2714    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    0.9920    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850    3.4293    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    3.5815    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    1.6600   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732    4.4758   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    4.7680   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    3.5830   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    4.0663   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5290    1.5428   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0613    2.4336   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    0.7513   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5540   -0.1623   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620   -0.0826    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3937    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    1.8273    4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.9551    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8407    4.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155   -1.6102    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.9267    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    2.2053    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.4738    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.3703   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8393    1.3722   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396    0.6540    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.8476   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -0.5161   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7024   -2.2907    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0971   -2.0140    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2109    0.4624    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9913   -0.6272    3.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1543    1.5211    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1448    3.2696    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3762    2.6507    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8431    0.7618    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.8374   -3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -1.0033   -4.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -2.2182   -4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    1.8324   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    0.8343   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    0.8352   -4.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -1.4569   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    0.4613   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.4738   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    1.1891   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    1.0118   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -2.6010   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.0679   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.0054   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.7490   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -4.1316    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -3.6486    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040616 (Dulcin)

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      -6.048  -3.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.713  -4.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.381  -3.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.381  -2.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.746   2.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.746   0.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.047   0.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.381   0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.713   0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.713  -1.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.048  -2.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.048  -0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.957   2.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.934   0.810   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.620   0.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.620  -1.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.712  -2.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.047  -1.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.047  -3.050   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.032  -2.383   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.501  -0.656   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.589   0.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.078   0.035   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.166   1.123   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.654   0.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.743   1.813   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.231   1.415   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.319   2.504   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.922   3.992   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.010   5.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.496   4.683   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.587   5.771   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.954  -2.280   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.387  -2.542   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.476  -1.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.964  -1.852   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.052  -0.761   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.541  -1.161   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.382   2.796   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.896   3.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.805   2.106   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.206   0.617   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.362  -3.338   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.382  -1.510   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.715  -2.280   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.715  -3.820   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.049  -4.590   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.381  -3.820   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.716  -4.590   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.050  -3.820   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.050  -2.280   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -15.382  -1.510   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.716   0.029   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.716  -1.510   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.381  -2.280   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.049  -1.510   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.049   0.029   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.381   0.799   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.381   2.339   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.716   3.109   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.716   4.649   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.382   0.029   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.715   0.799   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.715   2.339   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.049   3.109   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.049   4.649   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.382   3.109   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -8.371  -5.771   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -7.382  -4.590   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.392  -5.771   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.371   4.290   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.612   3.122   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.610   4.290   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.611  -3.615   0.000  0.00  0.00           C+0
CONECT    1    2   11   69                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   18   74                                             
CONECT    5    6   72                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    1   10   12   44                                             
CONECT   12   11                                                            
CONECT   13   14   72                                                       
CONECT   14   13   15                                                       
CONECT   15    6   14   16   21                                             
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18    4    7   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   15   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31                                                            
CONECT   33   16                                                            
CONECT   34   35                                                            
CONECT   35   23   34   36                                                  
CONECT   36   35   37   43                                                  
CONECT   37   25   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   31   39   41                                                  
CONECT   41   28   40   42                                                  
CONECT   42   41                                                            
CONECT   43   36                                                            
CONECT   44   11   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   69                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   51   53   55                                                  
CONECT   55   48   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   57   62   64                                                  
CONECT   64   63   65   67                                                  
CONECT   65   59   64   66                                                  
CONECT   66   65                                                            
CONECT   67   64                                                            
CONECT   68   69                                                            
CONECT   69    1   46   68   70                                             
CONECT   70   69                                                            
CONECT   71   72                                                            
CONECT   72    5   13   71   73                                             
CONECT   73   72                                                            
CONECT   74    4                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0040616 (Dulcin)

COMPND    HMDB0040616
HETATM    1  C1  UNL     1       2.379  -4.699   3.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.355  -3.581   2.713  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.735  -4.195   2.991  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.126  -2.468   3.657  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.384  -1.291   3.106  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.887  -0.866   1.749  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.372  -0.619   1.816  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.125  -1.308   1.061  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.964   0.296   2.628  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.371   0.436   2.584  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.698   1.758   2.176  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.887   1.622   1.435  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.346   2.966   0.941  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.477   2.871   0.183  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.395   2.142  -0.972  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.472   3.110  -2.028  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.481   3.998  -1.751  1.00  0.00           C  
HETATM   18  C13 UNL     1      11.697   3.401  -1.118  1.00  0.00           C  
HETATM   19  O6  UNL     1      12.842   4.009  -1.672  1.00  0.00           O  
HETATM   20  C14 UNL     1      11.848   1.920  -1.342  1.00  0.00           C  
HETATM   21  O7  UNL     1      12.480   1.674  -2.542  1.00  0.00           O  
HETATM   22  C15 UNL     1      10.515   1.186  -1.228  1.00  0.00           C  
HETATM   23  O8  UNL     1      10.629   0.149  -0.342  1.00  0.00           O  
HETATM   24  C16 UNL     1       8.913   0.922   2.307  1.00  0.00           C  
HETATM   25  O9  UNL     1      10.071   1.687   2.288  1.00  0.00           O  
HETATM   26  C17 UNL     1       8.457   0.847   3.754  1.00  0.00           C  
HETATM   27  O10 UNL     1       9.333  -0.073   4.373  1.00  0.00           O  
HETATM   28  C18 UNL     1       7.065   0.233   3.886  1.00  0.00           C  
HETATM   29  O11 UNL     1       7.122  -1.118   4.210  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.257   0.395   1.340  1.00  0.00           C  
HETATM   31  O12 UNL     1       3.256   1.277   0.843  1.00  0.00           O  
HETATM   32  C20 UNL     1       1.069   0.427   0.473  1.00  0.00           C  
HETATM   33  C21 UNL     1       1.056  -0.698  -0.538  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.117  -0.379  -1.560  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.308  -1.918   0.269  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.379  -2.805   0.525  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.043  -2.750   0.072  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.373  -1.390  -0.512  1.00  0.00           C  
HETATM   39  C27 UNL     1      -2.702  -1.351  -1.186  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.250  -2.762  -1.437  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.692  -0.737  -0.216  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.430   0.444  -0.728  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.109   0.057  -1.994  1.00  0.00           C  
HETATM   44  O13 UNL     1      -5.991   1.006  -2.505  1.00  0.00           O  
HETATM   45  C32 UNL     1      -7.276   0.554  -2.626  1.00  0.00           C  
HETATM   46  O14 UNL     1      -7.709   0.472  -3.947  1.00  0.00           O  
HETATM   47  C33 UNL     1      -8.892  -0.250  -4.055  1.00  0.00           C  
HETATM   48  C34 UNL     1     -10.035   0.428  -3.326  1.00  0.00           C  
HETATM   49  O15 UNL     1     -11.132   0.620  -4.150  1.00  0.00           O  
HETATM   50  C35 UNL     1      -9.498   1.692  -2.744  1.00  0.00           C  
HETATM   51  O16 UNL     1     -10.383   2.432  -2.001  1.00  0.00           O  
HETATM   52  C36 UNL     1      -8.313   1.289  -1.846  1.00  0.00           C  
HETATM   53  O17 UNL     1      -8.796   0.589  -0.761  1.00  0.00           O  
HETATM   54  C37 UNL     1      -8.687   1.283   0.453  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.795   0.737   1.327  1.00  0.00           O  
HETATM   56  C38 UNL     1      -8.245  -0.169   2.239  1.00  0.00           C  
HETATM   57  C39 UNL     1      -8.352  -1.577   1.683  1.00  0.00           C  
HETATM   58  O19 UNL     1      -9.201  -1.699   0.615  1.00  0.00           O  
HETATM   59  C40 UNL     1      -9.440   0.253   3.030  1.00  0.00           C  
HETATM   60  O20 UNL     1     -10.446  -0.732   3.065  1.00  0.00           O  
HETATM   61  C41 UNL     1     -10.093   1.520   2.520  1.00  0.00           C  
HETATM   62  O21 UNL     1      -9.475   2.627   3.083  1.00  0.00           O  
HETATM   63  C42 UNL     1     -10.039   1.622   1.019  1.00  0.00           C  
HETATM   64  O22 UNL     1     -11.046   0.772   0.499  1.00  0.00           O  
HETATM   65  C43 UNL     1      -4.104  -0.340  -3.051  1.00  0.00           C  
HETATM   66  C44 UNL     1      -4.674  -1.437  -3.927  1.00  0.00           C  
HETATM   67  C45 UNL     1      -3.975   0.875  -3.970  1.00  0.00           C  
HETATM   68  C46 UNL     1      -2.739  -0.678  -2.520  1.00  0.00           C  
HETATM   69  C47 UNL     1      -1.836   0.481  -2.700  1.00  0.00           C  
HETATM   70  C48 UNL     1      -0.688   0.553  -1.734  1.00  0.00           C  
HETATM   71  C49 UNL     1      -0.217  -0.846  -1.307  1.00  0.00           C  
HETATM   72  C50 UNL     1       0.123  -1.654  -2.524  1.00  0.00           C  
HETATM   73  C51 UNL     1       2.711  -2.028   0.797  1.00  0.00           C  
HETATM   74  C52 UNL     1       3.139  -3.343   1.271  1.00  0.00           C  
HETATM   75  H1  UNL     1       2.798  -5.103   4.094  1.00  0.00           H  
HETATM   76  H2  UNL     1       2.445  -5.495   2.393  1.00  0.00           H  
HETATM   77  H3  UNL     1       1.372  -4.280   3.295  1.00  0.00           H  
HETATM   78  H4  UNL     1       5.432  -3.860   2.184  1.00  0.00           H  
HETATM   79  H5  UNL     1       4.718  -5.283   2.983  1.00  0.00           H  
HETATM   80  H6  UNL     1       5.110  -3.882   4.007  1.00  0.00           H  
HETATM   81  H7  UNL     1       4.132  -2.072   3.987  1.00  0.00           H  
HETATM   82  H8  UNL     1       2.627  -2.768   4.602  1.00  0.00           H  
HETATM   83  H9  UNL     1       2.487  -0.421   3.784  1.00  0.00           H  
HETATM   84  H10 UNL     1       1.298  -1.490   3.008  1.00  0.00           H  
HETATM   85  H11 UNL     1       6.816  -0.271   1.844  1.00  0.00           H  
HETATM   86  H12 UNL     1       7.635   0.992   0.566  1.00  0.00           H  
HETATM   87  H13 UNL     1       7.485   3.429   0.398  1.00  0.00           H  
HETATM   88  H14 UNL     1       8.568   3.581   1.859  1.00  0.00           H  
HETATM   89  H15 UNL     1       8.413   1.660  -1.157  1.00  0.00           H  
HETATM   90  H16 UNL     1      10.773   4.476  -2.715  1.00  0.00           H  
HETATM   91  H17 UNL     1      10.073   4.768  -1.050  1.00  0.00           H  
HETATM   92  H18 UNL     1      11.736   3.583  -0.008  1.00  0.00           H  
HETATM   93  H19 UNL     1      13.568   4.066  -1.008  1.00  0.00           H  
HETATM   94  H20 UNL     1      12.529   1.543  -0.531  1.00  0.00           H  
HETATM   95  H21 UNL     1      13.061   2.434  -2.808  1.00  0.00           H  
HETATM   96  H22 UNL     1      10.336   0.751  -2.245  1.00  0.00           H  
HETATM   97  H23 UNL     1      11.554  -0.162  -0.198  1.00  0.00           H  
HETATM   98  H24 UNL     1       9.162  -0.083   1.931  1.00  0.00           H  
HETATM   99  H25 UNL     1      10.730   1.394   2.967  1.00  0.00           H  
HETATM  100  H26 UNL     1       8.544   1.827   4.238  1.00  0.00           H  
HETATM  101  H27 UNL     1       9.093  -0.955   3.943  1.00  0.00           H  
HETATM  102  H28 UNL     1       6.541   0.841   4.666  1.00  0.00           H  
HETATM  103  H29 UNL     1       7.016  -1.610   3.344  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.952   0.927   2.307  1.00  0.00           H  
HETATM  105  H31 UNL     1       3.053   2.205   1.038  1.00  0.00           H  
HETATM  106  H32 UNL     1       0.132   0.474   1.065  1.00  0.00           H  
HETATM  107  H33 UNL     1       1.091   1.370  -0.123  1.00  0.00           H  
HETATM  108  H34 UNL     1       2.809  -1.162  -1.820  1.00  0.00           H  
HETATM  109  H35 UNL     1       1.672  -0.040  -2.548  1.00  0.00           H  
HETATM  110  H36 UNL     1       2.727   0.504  -1.263  1.00  0.00           H  
HETATM  111  H37 UNL     1       0.587  -3.690   1.118  1.00  0.00           H  
HETATM  112  H38 UNL     1      -1.256  -3.590  -0.602  1.00  0.00           H  
HETATM  113  H39 UNL     1      -1.656  -2.970   0.974  1.00  0.00           H  
HETATM  114  H40 UNL     1      -1.424  -0.726   0.381  1.00  0.00           H  
HETATM  115  H41 UNL     1      -3.273  -3.351  -0.480  1.00  0.00           H  
HETATM  116  H42 UNL     1      -2.669  -3.343  -2.136  1.00  0.00           H  
HETATM  117  H43 UNL     1      -4.296  -2.750  -1.790  1.00  0.00           H  
HETATM  118  H44 UNL     1      -4.447  -1.459   0.162  1.00  0.00           H  
HETATM  119  H45 UNL     1      -3.167  -0.394   0.730  1.00  0.00           H  
HETATM  120  H46 UNL     1      -3.839   1.372  -0.782  1.00  0.00           H  
HETATM  121  H47 UNL     1      -5.240   0.654   0.029  1.00  0.00           H  
HETATM  122  H48 UNL     1      -5.716  -0.848  -1.792  1.00  0.00           H  
HETATM  123  H49 UNL     1      -7.290  -0.516  -2.261  1.00  0.00           H  
HETATM  124  H50 UNL     1      -8.772  -1.293  -3.750  1.00  0.00           H  
HETATM  125  H51 UNL     1      -9.163  -0.254  -5.129  1.00  0.00           H  
HETATM  126  H52 UNL     1     -10.348  -0.232  -2.488  1.00  0.00           H  
HETATM  127  H53 UNL     1     -11.150  -0.119  -4.837  1.00  0.00           H  
HETATM  128  H54 UNL     1      -9.113   2.310  -3.584  1.00  0.00           H  
HETATM  129  H55 UNL     1     -11.234   2.563  -2.483  1.00  0.00           H  
HETATM  130  H56 UNL     1      -7.916   2.259  -1.482  1.00  0.00           H  
HETATM  131  H57 UNL     1      -8.228   2.280   0.155  1.00  0.00           H  
HETATM  132  H58 UNL     1      -7.403  -0.256   3.000  1.00  0.00           H  
HETATM  133  H59 UNL     1      -7.353  -1.969   1.383  1.00  0.00           H  
HETATM  134  H60 UNL     1      -8.702  -2.291   2.463  1.00  0.00           H  
HETATM  135  H61 UNL     1     -10.097  -2.014   0.854  1.00  0.00           H  
HETATM  136  H62 UNL     1      -9.211   0.462   4.117  1.00  0.00           H  
HETATM  137  H63 UNL     1     -10.991  -0.627   3.887  1.00  0.00           H  
HETATM  138  H64 UNL     1     -11.154   1.521   2.829  1.00  0.00           H  
HETATM  139  H65 UNL     1      -9.145   3.270   2.400  1.00  0.00           H  
HETATM  140  H66 UNL     1     -10.376   2.651   0.753  1.00  0.00           H  
HETATM  141  H67 UNL     1     -11.843   0.762   1.055  1.00  0.00           H  
HETATM  142  H68 UNL     1      -5.634  -1.837  -3.549  1.00  0.00           H  
HETATM  143  H69 UNL     1      -4.904  -1.003  -4.915  1.00  0.00           H  
HETATM  144  H70 UNL     1      -3.911  -2.218  -4.104  1.00  0.00           H  
HETATM  145  H71 UNL     1      -4.141   1.832  -3.451  1.00  0.00           H  
HETATM  146  H72 UNL     1      -3.078   0.834  -4.614  1.00  0.00           H  
HETATM  147  H73 UNL     1      -4.822   0.835  -4.726  1.00  0.00           H  
HETATM  148  H74 UNL     1      -2.386  -1.457  -3.273  1.00  0.00           H  
HETATM  149  H75 UNL     1      -1.334   0.461  -3.706  1.00  0.00           H  
HETATM  150  H76 UNL     1      -2.331   1.474  -2.659  1.00  0.00           H  
HETATM  151  H77 UNL     1       0.117   1.189  -2.085  1.00  0.00           H  
HETATM  152  H78 UNL     1      -1.085   1.012  -0.800  1.00  0.00           H  
HETATM  153  H79 UNL     1      -0.439  -2.601  -2.608  1.00  0.00           H  
HETATM  154  H80 UNL     1      -0.033  -1.068  -3.448  1.00  0.00           H  
HETATM  155  H81 UNL     1       1.180  -2.005  -2.571  1.00  0.00           H  
HETATM  156  H82 UNL     1       3.425  -1.749  -0.046  1.00  0.00           H  
HETATM  157  H83 UNL     1       2.476  -4.132   0.795  1.00  0.00           H  
HETATM  158  H84 UNL     1       4.133  -3.649   0.782  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    4   74
CONECT    3   78   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7   30   73
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28   85
CONECT   11   12
CONECT   12   13   24   86
CONECT   13   14   87   88
CONECT   14   15
CONECT   15   16   22   89
CONECT   16   17
CONECT   17   18   90   91
CONECT   18   19   20   92
CONECT   19   93
CONECT   20   21   22   94
CONECT   21   95
CONECT   22   23   96
CONECT   23   97
CONECT   24   25   26   98
CONECT   25   99
CONECT   26   27   28  100
CONECT   27  101
CONECT   28   29  102
CONECT   29  103
CONECT   30   31   32  104
CONECT   31  105
CONECT   32   33  106  107
CONECT   33   34   35   71
CONECT   34  108  109  110
CONECT   35   36   36   73
CONECT   36   37  111
CONECT   37   38  112  113
CONECT   38   39   71  114
CONECT   39   40   41   68
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44   65  122
CONECT   44   45
CONECT   45   46   52  123
CONECT   46   47
CONECT   47   48  124  125
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51   52  128
CONECT   51  129
CONECT   52   53  130
CONECT   53   54
CONECT   54   55   63  131
CONECT   55   56
CONECT   56   57   59  132
CONECT   57   58  133  134
CONECT   58  135
CONECT   59   60   61  136
CONECT   60  137
CONECT   61   62   63  138
CONECT   62  139
CONECT   63   64  140
CONECT   64  141
CONECT   65   66   67   68
CONECT   66  142  143  144
CONECT   67  145  146  147
CONECT   68   69  148
CONECT   69   70  149  150
CONECT   70   71  151  152
CONECT   71   72
CONECT   72  153  154  155
CONECT   73   74  156
CONECT   74  157  158
END
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SMILES for HMDB0040616 (Dulcin)

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0040616 (Dulcin)

InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC52H84O22
Average Molecular Weight1061.2102
Monoisotopic Molecular Weight1060.545424372
IUPAC Name3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number160955-43-1
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3
InChI KeyNWNUTSZTAUGIGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB020407
KNApSAcK IDC00002894
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDulcin
METLIN IDNot Available
PubChem Compound45783092
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.