Hmdb loader

Showing metabocard for Caraganoside A (HMDB0040849)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:26:38 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040849
Secondary Accession Numbers
  • HMDB40849
Metabolite Identification
Common NameCaraganoside A
DescriptionCaraganoside A 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 Caraganoside A.
Structure
Data?1563863594
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040849 (Caraganoside A)


  Mrv0541 02241217102D          

 73 81  0  0  0  0            999 V2000
    4.3210    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4206    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040849 (Caraganoside A)

HMDB0251737
     RDKit          3D
Elatoside F
157165  0  0  0  0  0  0  0  0999 V2000
    7.2833    3.9649   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    2.7191   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    3.1207   -3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409    1.6563   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    0.2700   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.0235   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    0.2816   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.8868    0.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -0.1797    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893    0.0321    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    0.9481    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0504    0.4754    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533   -0.2454   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1731    0.5698   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5665   -0.3515    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1046    0.4867    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2098   -1.6606   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2096   -0.7252    3.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3103    1.6539    3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7930   -0.4767    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.4522    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6853    1.2676   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    1.1465   -1.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    1.9217   -3.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372    1.6490   -3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    2.0910   -5.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    2.3327   -3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    3.6463   -3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.3038   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    3.5871   -1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.2944   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -3.1779   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -3.2449    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -1.5077   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.4671   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.2831   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.8216   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.2371   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    1.0137   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    2.3817   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584    3.7820   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    4.2666   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.8162   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    3.4554   -4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    4.0519   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    2.3464   -4.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040849 (Caraganoside A)


  Mrv0541 02241217102D          

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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 53  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 49 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 69  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 71  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040849

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3

> <INCHI_KEY>
MLIQJRVPWRKGIO-UHFFFAOYSA-N

> <FORMULA>
C52H84O21

> <MOLECULAR_WEIGHT>
1045.2108

> <EXACT_MASS>
1044.55050975

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
110.8945702508121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-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>
1.16

> <JCHEM_LOGP>
0.27492828700000094

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197622425087381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752246440169015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
251.3706000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-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 HMDB0040849 (Caraganoside A)

HMDB0251737
     RDKit          3D
Elatoside F
157165  0  0  0  0  0  0  0  0999 V2000
    7.2833    3.9649   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    2.7191   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    3.1207   -3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409    1.6563   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    0.2700   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.0235   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    0.2816   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.8868    0.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -0.1797    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893    0.0321    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    0.9481    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0504    0.4754    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533   -0.2454   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1731    0.5698   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5665   -0.3515    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1046    0.4867    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5158   -1.2059    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432   -0.8633    4.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335   -1.2496    1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -1.6981    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -1.4150   -1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -1.6606   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -0.7319   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.0641    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.7009   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.5684   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    1.2408    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.1546   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.2588   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.9806   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -0.0497    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -0.0993    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.4644    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.2645   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.6791    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878   -2.6986   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9623   -3.2080    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -2.1434    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1204   -2.6008    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -0.9127    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721   -1.2099    2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960   -0.4489    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9200   -1.2173    3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8287   -0.4960    4.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2096   -0.7252    3.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2488   -0.3126    2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5932    0.9864    4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3103    1.6539    3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    1.3934    4.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    2.5506    3.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    0.3755    3.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930   -0.4767    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.4522    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.0091   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    1.2676   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    1.1465   -1.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    1.9217   -3.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372    1.6490   -3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    2.0910   -5.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    2.3327   -3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    3.6463   -3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.3038   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    3.5871   -1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.2944   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -3.1779   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -3.2449    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -1.5077   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.4671   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.2831   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.8216   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.2371   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    1.0137   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    2.3817   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584    3.7820   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    4.2666   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.8162   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    3.4554   -4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    4.0519   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    2.3464   -4.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    1.7986   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    1.8084   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -0.4491   -2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -0.0627   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.5732    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7194    1.3952    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349   -1.2225   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4536   -0.4924   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687    0.1485   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4325   -0.9822    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9569    0.8755    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -2.2686    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -1.0020    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   -2.0782    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -1.4065    3.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.8873   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863   -1.9387   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.7756   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -2.6883   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.9328    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -0.1799    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.4222    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    2.6222   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.0107   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    1.3784    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.7410    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    1.7689   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.3885   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.6937   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.9938    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.7152    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.6939    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.0994    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.0015    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -2.0793    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207   -4.1021   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -3.5028    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421   -1.8309   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870   -3.5801    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2858   -0.1498    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7391    0.2120    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9040   -0.9262    5.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4084   -1.8189    3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9720   -0.1901    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1868   -0.1312    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0549    1.3562    5.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7420    2.4726    3.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8316    1.6868    5.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1259    2.1823    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.8387    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5164   -0.7472    5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.2322    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.5879   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.5451   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    2.9920   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.5578   -3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    1.4900   -5.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    1.8497   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146    4.0913   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6404    2.0699   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    3.6249   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -3.9502   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.5336   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -3.6221   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -3.1707    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -4.3044    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -2.9942    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1671   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.5206   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -2.6315   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.6600   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -2.8857   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.4332   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.8257   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.8508   -3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.9738   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    3.1702   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.6386   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 71154  1  0
 72155  1  0
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 73157  1  0
M  END
Download

PDB for HMDB0040849 (Caraganoside A)

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       8.066   5.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.040   3.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.693   3.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.665   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.384   0.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.999   1.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.769   0.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.400   5.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.372   3.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.922   3.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.706   3.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.359   3.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333   1.664   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.652   0.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.973   0.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.626  -0.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.279  -1.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.040  -0.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.014   0.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.014   2.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.755   7.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.747   6.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.777   7.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333   1.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.680   0.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.706  -0.576   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.053  -1.323   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.372  -0.527   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.343   1.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.662   1.805   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.009   1.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.037  -0.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.719  -1.274   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.747  -2.813   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.091  -3.560   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.413  -2.767   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.757  -3.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.786  -5.053   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.133  -5.800   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.382  -1.228   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.703  -0.435   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.678   1.107   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.997   1.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.968   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.290   4.227   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.076  -2.721   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.048  -1.181   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.372  -0.386   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.341   1.148   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.662   1.944   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.333   1.854   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.492  -7.386   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.464  -5.846   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.119  -5.100   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.798  -5.893   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.719  -1.133   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.395  -2.531   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.387  -1.366   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.417  -2.564   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.986   0.779   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.012   2.318   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.359   3.062   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.678   2.272   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.025   3.019   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.344   2.226   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.691   2.972   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.719   4.512   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.305  -0.011   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      10.652   0.733   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.971  -0.060   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.318   0.686   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      14.637  -0.109   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.946  -1.602   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   61                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   58                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33   40                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38                                                            
CONECT   40   32   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   41   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   43   48   50                                                  
CONECT   50   49                                                            
CONECT   51   31                                                            
CONECT   52   53                                                            
CONECT   53   38   52   54                                                  
CONECT   54   35   53   55                                                  
CONECT   55   54                                                            
CONECT   56   48                                                            
CONECT   57   58                                                            
CONECT   58   18   26   57   59                                             
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61    3   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   63   68   70                                                  
CONECT   70   69   71   73                                                  
CONECT   71   65   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 HMDB0040849 (Caraganoside A)

COMPND    HMDB0040849
HETATM    1  C1  UNL     1       5.682   4.358  -1.243  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.310   3.105  -0.609  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.544   3.652   0.125  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.799   2.243  -1.706  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.918   0.799  -1.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.180   0.231  -0.288  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.251  -0.010   0.746  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.095   0.537   1.860  1.00  0.00           O  
HETATM    9  O2  UNL     1       8.363  -0.784   0.529  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.364  -1.004   1.507  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.581  -0.477   1.181  1.00  0.00           O  
HETATM   12  C9  UNL     1      11.401  -1.236   0.396  1.00  0.00           C  
HETATM   13  C10 UNL     1      12.756  -1.486   1.043  1.00  0.00           C  
HETATM   14  O4  UNL     1      13.569  -2.262   0.222  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.797  -2.523  -0.070  1.00  0.00           C  
HETATM   16  O5  UNL     1      11.849  -3.316  -0.586  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.186  -3.323   1.053  1.00  0.00           C  
HETATM   18  O6  UNL     1      11.174  -3.994   1.796  1.00  0.00           O  
HETATM   19  C13 UNL     1       9.344  -2.438   1.907  1.00  0.00           C  
HETATM   20  O7  UNL     1       9.614  -2.612   3.278  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.565  -1.113  -0.500  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.428  -1.132  -1.499  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.312  -0.195  -1.247  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.255   0.720  -2.487  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.698   0.710  -0.125  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.789   1.308   0.646  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.360   1.020   0.322  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.325  -0.492   0.200  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.065  -0.935   0.492  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.339  -2.421   0.392  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.395  -0.626   1.937  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.893  -0.614   2.163  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.622   0.235   1.159  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.975   0.143   1.456  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.492   1.326   1.956  1.00  0.00           C  
HETATM   36  O9  UNL     1      -4.734   1.024   3.350  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.634   1.881   3.916  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.051   1.470   3.491  1.00  0.00           C  
HETATM   39  O10 UNL     1      -7.800   2.621   3.331  1.00  0.00           O  
HETATM   40  C30 UNL     1      -6.850   0.861   2.083  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.035   0.730   1.426  1.00  0.00           O  
HETATM   42  C31 UNL     1      -8.326  -0.630   1.299  1.00  0.00           C  
HETATM   43  O12 UNL     1      -8.452  -1.056  -0.010  1.00  0.00           O  
HETATM   44  C32 UNL     1      -8.386  -2.431  -0.045  1.00  0.00           C  
HETATM   45  C33 UNL     1      -8.492  -2.837  -1.510  1.00  0.00           C  
HETATM   46  O13 UNL     1      -8.439  -4.207  -1.686  1.00  0.00           O  
HETATM   47  C34 UNL     1      -9.510  -3.103   0.707  1.00  0.00           C  
HETATM   48  O14 UNL     1     -10.699  -3.062   0.013  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.724  -2.478   2.070  1.00  0.00           C  
HETATM   50  O15 UNL     1     -10.987  -2.873   2.509  1.00  0.00           O  
HETATM   51  C36 UNL     1      -9.645  -0.968   1.981  1.00  0.00           C  
HETATM   52  O16 UNL     1      -9.779  -0.407   3.229  1.00  0.00           O  
HETATM   53  C37 UNL     1      -5.812   1.739   1.434  1.00  0.00           C  
HETATM   54  O17 UNL     1      -6.003   1.720   0.065  1.00  0.00           O  
HETATM   55  C38 UNL     1      -6.342   2.968  -0.438  1.00  0.00           C  
HETATM   56  O18 UNL     1      -5.312   3.384  -1.260  1.00  0.00           O  
HETATM   57  C39 UNL     1      -5.319   2.953  -2.547  1.00  0.00           C  
HETATM   58  C40 UNL     1      -6.293   1.843  -2.869  1.00  0.00           C  
HETATM   59  O19 UNL     1      -6.341   1.709  -4.253  1.00  0.00           O  
HETATM   60  C41 UNL     1      -7.691   2.211  -2.375  1.00  0.00           C  
HETATM   61  O20 UNL     1      -8.446   1.060  -2.215  1.00  0.00           O  
HETATM   62  C42 UNL     1      -7.622   3.091  -1.168  1.00  0.00           C  
HETATM   63  O21 UNL     1      -8.772   3.062  -0.393  1.00  0.00           O  
HETATM   64  C43 UNL     1      -2.372  -0.137  -0.253  1.00  0.00           C  
HETATM   65  C44 UNL     1      -3.143  -1.358  -0.639  1.00  0.00           C  
HETATM   66  C45 UNL     1      -2.916   1.007  -1.099  1.00  0.00           C  
HETATM   67  C46 UNL     1      -0.906  -0.197  -0.506  1.00  0.00           C  
HETATM   68  C47 UNL     1      -0.476  -0.586  -1.866  1.00  0.00           C  
HETATM   69  C48 UNL     1       0.961  -0.277  -2.190  1.00  0.00           C  
HETATM   70  C49 UNL     1       1.932  -0.793  -1.109  1.00  0.00           C  
HETATM   71  C50 UNL     1       2.029  -2.253  -1.492  1.00  0.00           C  
HETATM   72  C51 UNL     1       5.089   1.065   0.284  1.00  0.00           C  
HETATM   73  C52 UNL     1       5.325   2.535   0.325  1.00  0.00           C  
HETATM   74  H1  UNL     1       5.126   4.844  -0.389  1.00  0.00           H  
HETATM   75  H2  UNL     1       4.931   4.095  -1.986  1.00  0.00           H  
HETATM   76  H3  UNL     1       6.452   5.064  -1.564  1.00  0.00           H  
HETATM   77  H4  UNL     1       7.778   3.046   1.017  1.00  0.00           H  
HETATM   78  H5  UNL     1       7.344   4.685   0.488  1.00  0.00           H  
HETATM   79  H6  UNL     1       8.402   3.681  -0.551  1.00  0.00           H  
HETATM   80  H7  UNL     1       6.135   2.423  -2.605  1.00  0.00           H  
HETATM   81  H8  UNL     1       7.788   2.653  -2.051  1.00  0.00           H  
HETATM   82  H9  UNL     1       6.588   0.238  -2.380  1.00  0.00           H  
HETATM   83  H10 UNL     1       8.024   0.545  -1.427  1.00  0.00           H  
HETATM   84  H11 UNL     1       9.015  -0.425   2.418  1.00  0.00           H  
HETATM   85  H12 UNL     1      11.629  -0.636  -0.528  1.00  0.00           H  
HETATM   86  H13 UNL     1      12.636  -2.067   1.992  1.00  0.00           H  
HETATM   87  H14 UNL     1      13.284  -0.530   1.223  1.00  0.00           H  
HETATM   88  H15 UNL     1      14.488  -1.901   0.149  1.00  0.00           H  
HETATM   89  H16 UNL     1      10.114  -2.353  -0.901  1.00  0.00           H  
HETATM   90  H17 UNL     1      12.129  -3.011  -1.472  1.00  0.00           H  
HETATM   91  H18 UNL     1       9.588  -4.132   0.579  1.00  0.00           H  
HETATM   92  H19 UNL     1      11.870  -4.277   1.154  1.00  0.00           H  
HETATM   93  H20 UNL     1       8.273  -2.784   1.803  1.00  0.00           H  
HETATM   94  H21 UNL     1      10.531  -2.932   3.348  1.00  0.00           H  
HETATM   95  H22 UNL     1       6.345  -1.790  -0.894  1.00  0.00           H  
HETATM   96  H23 UNL     1       5.254  -1.498   0.494  1.00  0.00           H  
HETATM   97  H24 UNL     1       4.203  -2.208  -1.557  1.00  0.00           H  
HETATM   98  H25 UNL     1       4.954  -0.958  -2.494  1.00  0.00           H  
HETATM   99  H26 UNL     1       4.336   0.887  -2.788  1.00  0.00           H  
HETATM  100  H27 UNL     1       2.840   0.207  -3.367  1.00  0.00           H  
HETATM  101  H28 UNL     1       2.898   1.720  -2.285  1.00  0.00           H  
HETATM  102  H29 UNL     1       3.016   1.967   1.465  1.00  0.00           H  
HETATM  103  H30 UNL     1       1.222   1.567  -0.630  1.00  0.00           H  
HETATM  104  H31 UNL     1       0.711   1.491   1.028  1.00  0.00           H  
HETATM  105  H32 UNL     1       1.984  -0.926   1.006  1.00  0.00           H  
HETATM  106  H33 UNL     1      -1.006  -2.795   1.241  1.00  0.00           H  
HETATM  107  H34 UNL     1      -0.971  -2.710  -0.465  1.00  0.00           H  
HETATM  108  H35 UNL     1       0.555  -3.049   0.557  1.00  0.00           H  
HETATM  109  H36 UNL     1      -0.030  -1.495   2.573  1.00  0.00           H  
HETATM  110  H37 UNL     1       0.040   0.230   2.397  1.00  0.00           H  
HETATM  111  H38 UNL     1      -2.346  -1.620   2.207  1.00  0.00           H  
HETATM  112  H39 UNL     1      -2.051  -0.148   3.162  1.00  0.00           H  
HETATM  113  H40 UNL     1      -2.324   1.302   1.377  1.00  0.00           H  
HETATM  114  H41 UNL     1      -3.697   2.099   1.922  1.00  0.00           H  
HETATM  115  H42 UNL     1      -5.420   2.937   3.740  1.00  0.00           H  
HETATM  116  H43 UNL     1      -5.561   1.709   5.033  1.00  0.00           H  
HETATM  117  H44 UNL     1      -7.477   0.737   4.172  1.00  0.00           H  
HETATM  118  H45 UNL     1      -7.690   3.265   4.063  1.00  0.00           H  
HETATM  119  H46 UNL     1      -6.388  -0.148   2.311  1.00  0.00           H  
HETATM  120  H47 UNL     1      -7.552  -1.276   1.763  1.00  0.00           H  
HETATM  121  H48 UNL     1      -7.410  -2.774   0.322  1.00  0.00           H  
HETATM  122  H49 UNL     1      -7.696  -2.358  -2.116  1.00  0.00           H  
HETATM  123  H50 UNL     1      -9.463  -2.465  -1.947  1.00  0.00           H  
HETATM  124  H51 UNL     1      -8.962  -4.507  -2.472  1.00  0.00           H  
HETATM  125  H52 UNL     1      -9.223  -4.161   0.867  1.00  0.00           H  
HETATM  126  H53 UNL     1     -11.474  -3.206   0.600  1.00  0.00           H  
HETATM  127  H54 UNL     1      -8.954  -2.797   2.801  1.00  0.00           H  
HETATM  128  H55 UNL     1     -11.041  -3.838   2.592  1.00  0.00           H  
HETATM  129  H56 UNL     1     -10.437  -0.559   1.317  1.00  0.00           H  
HETATM  130  H57 UNL     1      -9.266  -0.851   3.928  1.00  0.00           H  
HETATM  131  H58 UNL     1      -5.996   2.781   1.834  1.00  0.00           H  
HETATM  132  H59 UNL     1      -6.377   3.705   0.417  1.00  0.00           H  
HETATM  133  H60 UNL     1      -5.648   3.835  -3.177  1.00  0.00           H  
HETATM  134  H61 UNL     1      -4.335   2.675  -2.975  1.00  0.00           H  
HETATM  135  H62 UNL     1      -6.002   0.857  -2.457  1.00  0.00           H  
HETATM  136  H63 UNL     1      -6.980   2.319  -4.680  1.00  0.00           H  
HETATM  137  H64 UNL     1      -8.178   2.753  -3.240  1.00  0.00           H  
HETATM  138  H65 UNL     1      -9.315   1.087  -2.666  1.00  0.00           H  
HETATM  139  H66 UNL     1      -7.621   4.156  -1.585  1.00  0.00           H  
HETATM  140  H67 UNL     1      -8.822   3.862   0.178  1.00  0.00           H  
HETATM  141  H68 UNL     1      -2.864  -1.788  -1.610  1.00  0.00           H  
HETATM  142  H69 UNL     1      -4.219  -1.025  -0.766  1.00  0.00           H  
HETATM  143  H70 UNL     1      -3.210  -2.124   0.179  1.00  0.00           H  
HETATM  144  H71 UNL     1      -3.256   1.852  -0.442  1.00  0.00           H  
HETATM  145  H72 UNL     1      -2.100   1.479  -1.717  1.00  0.00           H  
HETATM  146  H73 UNL     1      -3.729   0.689  -1.750  1.00  0.00           H  
HETATM  147  H74 UNL     1      -0.615   0.893  -0.389  1.00  0.00           H  
HETATM  148  H75 UNL     1      -1.070   0.005  -2.605  1.00  0.00           H  
HETATM  149  H76 UNL     1      -0.695  -1.645  -2.149  1.00  0.00           H  
HETATM  150  H77 UNL     1       1.108   0.761  -2.465  1.00  0.00           H  
HETATM  151  H78 UNL     1       1.132  -0.832  -3.168  1.00  0.00           H  
HETATM  152  H79 UNL     1       2.466  -2.235  -2.542  1.00  0.00           H  
HETATM  153  H80 UNL     1       1.016  -2.685  -1.754  1.00  0.00           H  
HETATM  154  H81 UNL     1       2.495  -2.916  -0.799  1.00  0.00           H  
HETATM  155  H82 UNL     1       5.103   0.751   1.387  1.00  0.00           H  
HETATM  156  H83 UNL     1       5.611   2.894   1.360  1.00  0.00           H  
HETATM  157  H84 UNL     1       4.304   3.010   0.193  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    4   73
CONECT    3   77   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   21   72
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   84
CONECT   11   12
CONECT   12   13   15   85
CONECT   13   14   86   87
CONECT   14   88
CONECT   15   16   17   89
CONECT   16   90
CONECT   17   18   19   91
CONECT   18   92
CONECT   19   20   93
CONECT   20   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   25   70
CONECT   24   99  100  101
CONECT   25   26   26   72
CONECT   26   27  102
CONECT   27   28  103  104
CONECT   28   29   70  105
CONECT   29   30   31   67
CONECT   30  106  107  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34   64  113
CONECT   34   35
CONECT   35   36   53  114
CONECT   36   37
CONECT   37   38  115  116
CONECT   38   39   40  117
CONECT   39  118
CONECT   40   41   53  119
CONECT   41   42
CONECT   42   43   51  120
CONECT   43   44
CONECT   44   45   47  121
CONECT   45   46  122  123
CONECT   46  124
CONECT   47   48   49  125
CONECT   48  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52  129
CONECT   52  130
CONECT   53   54  131
CONECT   54   55
CONECT   55   56   62  132
CONECT   56   57
CONECT   57   58  133  134
CONECT   58   59   60  135
CONECT   59  136
CONECT   60   61   62  137
CONECT   61  138
CONECT   62   63  139
CONECT   63  140
CONECT   64   65   66   67
CONECT   65  141  142  143
CONECT   66  144  145  146
CONECT   67   68  147
CONECT   68   69  148  149
CONECT   69   70  150  151
CONECT   70   71
CONECT   71  152  153  154
CONECT   72   73  155
CONECT   73  156  157
END
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SMILES for HMDB0040849 (Caraganoside A)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040849 (Caraganoside A)

InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Elatoside FHMDB, MeSH
Tarasaponin VIIHMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-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 acidGenerator
Oleanolic acid 3-O-(xylopyranosyl(1-2))(glucopyranosyl(1-3))arabinopyranoside, 28-O-glucopyranosyl esterMeSH
Chemical FormulaC52H84O21
Average Molecular Weight1045.2108
Monoisotopic Molecular Weight1044.55050975
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-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-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-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 Number144118-18-3
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3
InChI KeyMLIQJRVPWRKGIO-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
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Point212.5 - 214 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP1.16ALOGPS
logP0.27ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area333.67 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity251.37 m³·mol⁻¹ChemAxon
Polarizability110.89 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-2H]-344.94430932474
DeepCCS[M+Na]+318.9630932474
AllCCS[M+H]+321.532859911
AllCCS[M+H-H2O]+321.832859911
AllCCS[M+NH4]+321.232859911
AllCCS[M+Na]+321.132859911
AllCCS[M-H]-261.232859911
AllCCS[M+Na-2H]-267.532859911
AllCCS[M+HCOO]-274.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 10V, Positive-QTOFsplash10-014j-3100203590-2c44c8637525471d2ca52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 20V, Positive-QTOFsplash10-0gba-0200405950-937bdfc0f89b4455115b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 40V, Positive-QTOFsplash10-066s-1100602920-9dee9ec5a8b36034001b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 10V, Negative-QTOFsplash10-01ry-6500011491-c9b7e1fe50f6189004de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 20V, Negative-QTOFsplash10-029t-3900112451-20eeb33cc716d900069c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 40V, Negative-QTOFsplash10-00ke-6900102201-2da34a1610be3a718cf62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 10V, Negative-QTOFsplash10-0006-9200000151-110caafbf48c8cf3b7402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 20V, Negative-QTOFsplash10-0bu3-9300000017-4d0463e691f5b2e672182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 40V, Negative-QTOFsplash10-001l-6100000912-1fa50b0fd040332fbd702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 10V, Positive-QTOFsplash10-0002-9100102060-80c1134efafe7b610d562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 20V, Positive-QTOFsplash10-0fdt-6500901820-da509ffd652825a021002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caraganoside A 40V, Positive-QTOFsplash10-0f6t-5901202212-7ae90938065933b28b142021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020674
KNApSAcK IDC00032935
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73092974
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887021
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.