Hmdb loader

Showing metabocard for Acutoside B (HMDB0031164)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:23 UTC
Update Date2022-03-07 02:52:51 UTC
HMDB IDHMDB0031164
Secondary Accession Numbers
  • HMDB31164
Metabolite Identification
Common NameAcutoside B
DescriptionAcutoside B 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 Acutoside B.
Structure
Data?1563862090
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031164 (Acutoside B)


  Mrv0541 05061305462D          

 83 92  0  0  0  0            999 V2000
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    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0031164 (Acutoside B)

HMDB0031164
     RDKit          3D
Acutoside B
177186  0  0  0  0  0  0  0  0999 V2000
   10.5176   -2.6982    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.6141    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.1211   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    0.0005   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.2212   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.6208   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.4861   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.6225   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.7451    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    1.6804    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -0.0970    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.3975    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.2142   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.7008   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -4.1656   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.6766   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.9001   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.4244   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.3966   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.3342   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    1.1136   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.9595   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.3258   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0052    0.6972    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2421   -1.4342    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8700   -0.3897    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -2.5499    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6581    0.6745    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.0801    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    1.4461    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.9846    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.2686    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.6242    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.6344    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    0.5368    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    2.2646   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    1.5724   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.0947   -3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -0.3811   -4.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -0.1444   -2.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031164 (Acutoside B)


  Mrv0541 05061305462D          

 83 92  0  0  0  0            999 V2000
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    0.0809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
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 25  9  2  0  0  0  0
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 53 19  1  0  0  0  0
 54  4  1  0  0  0  0
 54  5  1  0  0  0  0
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 54 33  1  0  0  0  0
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 55 13  1  0  0  0  0
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 83 50  1  0  0  0  0
 83 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031164

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3

> <INCHI_KEY>
SNUYYOZIHXZPOM-UHFFFAOYSA-N

> <FORMULA>
C58H94O25

> <MOLECULAR_WEIGHT>
1191.352

> <EXACT_MASS>
1190.608418558

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
123.96435930622567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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>
1.00

> <JCHEM_LOGP>
-0.44899739199999744

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176482525883529

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747992162242742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
392.59000000000015

> <JCHEM_REFRACTIVITY>
282.24019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 HMDB0031164 (Acutoside B)

HMDB0031164
     RDKit          3D
Acutoside B
177186  0  0  0  0  0  0  0  0999 V2000
   10.5176   -2.6982    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.6141    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.1211   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    0.0005   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.2212   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.6208   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.4861   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.6225   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.7451    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    1.6804    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -0.0970    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.3975    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.2142   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.7008   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -4.1656   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.6766   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.9001   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.4244   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.3966   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.3342   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    1.1136   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.9595   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.3258   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.5569   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.3067   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -1.2674   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -0.9232   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.3060   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    0.2669   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853    0.5671   -2.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0358    1.3722   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9596    0.6307   -3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6085   -0.4394   -2.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8371    2.1357   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2727    3.3736   -2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0512    2.3747   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9113    2.9338    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    0.9696    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9146    0.3550    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9990    0.0544    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0052    0.6972    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2892    0.4440    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9034    1.5370    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8619    2.7046    2.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6250   -0.9110    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3227   -1.7015    2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4904   -1.7022    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1652   -1.4811   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2421   -1.4342    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1919   -2.2182    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -1.0557    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700   -0.3897    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -2.5499    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.5255    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    0.6745    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.0801    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    1.4461    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.9846    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.2686    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.6242    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.6344    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    0.5368    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    2.2646   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    1.5724   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.0947   -3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -0.3811   -4.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -0.1444   -2.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -1.5247   -2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.4502    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -0.3903    2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    0.4369    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.7308    2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674   -0.4420    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381    0.1640    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    0.1965    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9021   -0.5025   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2749   -0.6348   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8897    0.5239    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9579    0.3627    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1332    1.8008   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7230    2.8761    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350    1.6535    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8254    2.4495   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   -3.7036    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   -2.7828   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5475   -2.4673    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432   -1.9701    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031164 (Acutoside B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.239   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.499  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.906   3.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.387   3.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.021  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.469   4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.089   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.151   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.251  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.859   6.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.021   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.251   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.469   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.089   4.771   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.711   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.929   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.239   3.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.151   4.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.549   4.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.159   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.941   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      25.561  -1.897   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.859   8.772   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -11.399   6.105   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.159   6.105   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      25.561   0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      24.021   3.437   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.239   0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -9.859   3.437   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.941   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.159   0.770   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -6.779   6.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.461   6.105   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.929   4.771   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.711  -0.564   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -6.779   3.437   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.619   3.437   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   53                                                            
CONECT    3   53                                                            
CONECT    4   54                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   57                                                            
CONECT    9   10   25                                                       
CONECT   10    9   32                                                       
CONECT   11   14   31                                                       
CONECT   12   13   33                                                       
CONECT   13   12   55                                                       
CONECT   14   11   57                                                       
CONECT   15   17   53                                                       
CONECT   16   18   56                                                       
CONECT   17   15   58                                                       
CONECT   18   16   58                                                       
CONECT   19   26   53                                                       
CONECT   20   29   59                                                       
CONECT   21   30   60                                                       
CONECT   22   27   74                                                       
CONECT   23   28   75                                                       
CONECT   24    1   44   76                                                  
CONECT   25    9   26   56                                                  
CONECT   26   19   25   58                                                  
CONECT   27   22   34   61                                                  
CONECT   28   23   35   62                                                  
CONECT   29   20   36   77                                                  
CONECT   30   21   37   78                                                  
CONECT   31   11   54   55                                                  
CONECT   32   10   55   57                                                  
CONECT   33   12   54   79                                                  
CONECT   34   27   41   63                                                  
CONECT   35   28   45   64                                                  
CONECT   36   29   38   65                                                  
CONECT   37   30   39   66                                                  
CONECT   38   36   42   67                                                  
CONECT   39   37   46   68                                                  
CONECT   40   43   44   69                                                  
CONECT   41   34   47   70                                                  
CONECT   42   38   49   71                                                  
CONECT   43   40   48   72                                                  
CONECT   44   24   40   80                                                  
CONECT   45   35   50   81                                                  
CONECT   46   39   51   82                                                  
CONECT   47   41   74   80                                                  
CONECT   48   43   76   81                                                  
CONECT   49   42   77   82                                                  
CONECT   50   45   75   83                                                  
CONECT   51   46   78   79                                                  
CONECT   52   58   73   83                                                  
CONECT   53    2    3   15   19                                             
CONECT   54    4    5   31   33                                             
CONECT   55    6   13   31   32                                             
CONECT   56    7   16   25   57                                             
CONECT   57    8   14   32   56                                             
CONECT   58   17   18   26   52                                             
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   52                                                            
CONECT   74   22   47                                                       
CONECT   75   23   50                                                       
CONECT   76   24   48                                                       
CONECT   77   29   49                                                       
CONECT   78   30   51                                                       
CONECT   79   33   51                                                       
CONECT   80   44   47                                                       
CONECT   81   45   48                                                       
CONECT   82   46   49                                                       
CONECT   83   50   52                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  184    0
END
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3D PDB for HMDB0031164 (Acutoside B)

COMPND    HMDB0031164
HETATM    1  C1  UNL     1      10.518  -2.698   0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.551  -1.614   0.924  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.939  -1.121  -0.198  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.158   0.000  -0.018  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.907  -0.221  -0.585  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.645   0.621  -1.675  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.448   1.486  -1.433  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.359   0.622  -1.094  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.709   0.745   0.110  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.153   1.680   0.868  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.575  -0.097   0.581  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.276  -1.397   1.035  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.692  -2.214  -0.163  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.489  -2.701  -0.937  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.188  -4.166  -0.572  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.681  -2.677  -2.422  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.301  -1.900  -0.465  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.634  -0.424  -0.527  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.389   0.397  -0.575  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.307   0.334  -1.690  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.588   1.114  -1.868  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.384   0.959  -0.579  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.150  -0.326  -0.484  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.278  -1.557  -0.776  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.103  -0.307  -1.670  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.240  -1.267  -1.557  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.032  -0.923  -0.278  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.566   0.306  -0.504  1.00  0.00           O  
HETATM   29  C24 UNL     1      -7.941   0.267  -0.828  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.085   0.567  -2.147  1.00  0.00           O  
HETATM   31  C25 UNL     1      -9.036   1.372  -2.609  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.960   0.631  -3.550  1.00  0.00           C  
HETATM   33  O7  UNL     1     -10.608  -0.439  -2.988  1.00  0.00           O  
HETATM   34  C27 UNL     1      -9.837   2.136  -1.597  1.00  0.00           C  
HETATM   35  O8  UNL     1     -10.273   3.374  -2.062  1.00  0.00           O  
HETATM   36  C28 UNL     1      -9.051   2.375  -0.325  1.00  0.00           C  
HETATM   37  O9  UNL     1      -9.911   2.934   0.619  1.00  0.00           O  
HETATM   38  C29 UNL     1      -8.711   0.970   0.191  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.915   0.355   0.546  1.00  0.00           O  
HETATM   40  C30 UNL     1      -9.999   0.054   1.902  1.00  0.00           C  
HETATM   41  O11 UNL     1     -11.005   0.697   2.567  1.00  0.00           O  
HETATM   42  C31 UNL     1     -12.289   0.444   2.214  1.00  0.00           C  
HETATM   43  C32 UNL     1     -12.903   1.537   1.324  1.00  0.00           C  
HETATM   44  O12 UNL     1     -12.862   2.705   2.045  1.00  0.00           O  
HETATM   45  C33 UNL     1     -12.625  -0.911   1.706  1.00  0.00           C  
HETATM   46  O13 UNL     1     -13.323  -1.702   2.642  1.00  0.00           O  
HETATM   47  C34 UNL     1     -11.490  -1.702   1.179  1.00  0.00           C  
HETATM   48  O14 UNL     1     -11.165  -1.481  -0.142  1.00  0.00           O  
HETATM   49  C35 UNL     1     -10.242  -1.434   2.019  1.00  0.00           C  
HETATM   50  O15 UNL     1      -9.192  -2.218   1.612  1.00  0.00           O  
HETATM   51  C36 UNL     1      -5.179  -1.056   0.920  1.00  0.00           C  
HETATM   52  C37 UNL     1      -5.870  -0.390   2.108  1.00  0.00           C  
HETATM   53  C38 UNL     1      -5.161  -2.550   1.384  1.00  0.00           C  
HETATM   54  C39 UNL     1      -3.793  -0.525   0.829  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.658   0.674   1.736  1.00  0.00           C  
HETATM   56  C41 UNL     1      -2.207   1.080   1.891  1.00  0.00           C  
HETATM   57  C42 UNL     1      -1.578   1.446   0.562  1.00  0.00           C  
HETATM   58  C43 UNL     1      -1.829   2.985   0.531  1.00  0.00           C  
HETATM   59  C44 UNL     1      -0.102   1.269   0.529  1.00  0.00           C  
HETATM   60  C45 UNL     1       0.572   2.624   0.387  1.00  0.00           C  
HETATM   61  C46 UNL     1       0.466   0.634   1.774  1.00  0.00           C  
HETATM   62  C47 UNL     1       1.972   0.537   1.775  1.00  0.00           C  
HETATM   63  O16 UNL     1       5.208   2.265  -2.554  1.00  0.00           O  
HETATM   64  C48 UNL     1       4.874   1.572  -3.685  1.00  0.00           C  
HETATM   65  C49 UNL     1       5.162   0.095  -3.566  1.00  0.00           C  
HETATM   66  O17 UNL     1       5.259  -0.381  -4.899  1.00  0.00           O  
HETATM   67  C50 UNL     1       6.510  -0.144  -2.950  1.00  0.00           C  
HETATM   68  O18 UNL     1       6.566  -1.525  -2.612  1.00  0.00           O  
HETATM   69  C51 UNL     1       8.040   0.450   1.403  1.00  0.00           C  
HETATM   70  O19 UNL     1       7.131  -0.390   2.043  1.00  0.00           O  
HETATM   71  C52 UNL     1       9.321   0.437   2.165  1.00  0.00           C  
HETATM   72  O20 UNL     1       9.794   1.731   2.365  1.00  0.00           O  
HETATM   73  C53 UNL     1      10.367  -0.442   1.501  1.00  0.00           C  
HETATM   74  O21 UNL     1      10.938   0.164   0.384  1.00  0.00           O  
HETATM   75  C54 UNL     1      12.320   0.196   0.435  1.00  0.00           C  
HETATM   76  O22 UNL     1      12.902  -0.503  -0.623  1.00  0.00           O  
HETATM   77  C55 UNL     1      14.275  -0.635  -0.456  1.00  0.00           C  
HETATM   78  C56 UNL     1      14.890   0.524   0.260  1.00  0.00           C  
HETATM   79  O23 UNL     1      14.958   0.363   1.629  1.00  0.00           O  
HETATM   80  C57 UNL     1      14.133   1.801  -0.048  1.00  0.00           C  
HETATM   81  O24 UNL     1      14.723   2.876   0.642  1.00  0.00           O  
HETATM   82  C58 UNL     1      12.735   1.653   0.453  1.00  0.00           C  
HETATM   83  O25 UNL     1      11.825   2.450  -0.242  1.00  0.00           O  
HETATM   84  H1  UNL     1      10.212  -3.704   0.928  1.00  0.00           H  
HETATM   85  H2  UNL     1      10.571  -2.783  -0.541  1.00  0.00           H  
HETATM   86  H3  UNL     1      11.547  -2.467   0.919  1.00  0.00           H  
HETATM   87  H4  UNL     1       8.843  -1.970   1.703  1.00  0.00           H  
HETATM   88  H5  UNL     1       8.642   0.819  -0.589  1.00  0.00           H  
HETATM   89  H6  UNL     1       7.551   1.267  -1.781  1.00  0.00           H  
HETATM   90  H7  UNL     1       5.643   2.185  -0.561  1.00  0.00           H  
HETATM   91  H8  UNL     1       4.191  -1.081   1.566  1.00  0.00           H  
HETATM   92  H9  UNL     1       2.661  -1.978   1.730  1.00  0.00           H  
HETATM   93  H10 UNL     1       4.204  -3.113   0.237  1.00  0.00           H  
HETATM   94  H11 UNL     1       4.424  -1.694  -0.802  1.00  0.00           H  
HETATM   95  H12 UNL     1       3.139  -4.728  -0.761  1.00  0.00           H  
HETATM   96  H13 UNL     1       1.465  -4.528  -1.300  1.00  0.00           H  
HETATM   97  H14 UNL     1       1.888  -4.217   0.476  1.00  0.00           H  
HETATM   98  H15 UNL     1       2.321  -1.731  -2.894  1.00  0.00           H  
HETATM   99  H16 UNL     1       3.769  -2.741  -2.637  1.00  0.00           H  
HETATM  100  H17 UNL     1       2.238  -3.570  -2.924  1.00  0.00           H  
HETATM  101  H18 UNL     1       1.018  -2.244   0.538  1.00  0.00           H  
HETATM  102  H19 UNL     1       0.462  -2.033  -1.203  1.00  0.00           H  
HETATM  103  H20 UNL     1       2.151  -0.257  -1.493  1.00  0.00           H  
HETATM  104  H21 UNL     1       0.018  -0.277  -2.516  1.00  0.00           H  
HETATM  105  H22 UNL     1      -1.336   2.207  -2.016  1.00  0.00           H  
HETATM  106  H23 UNL     1      -2.126   0.829  -2.772  1.00  0.00           H  
HETATM  107  H24 UNL     1      -3.216   1.727  -0.732  1.00  0.00           H  
HETATM  108  H25 UNL     1      -1.540  -1.702   0.044  1.00  0.00           H  
HETATM  109  H26 UNL     1      -2.933  -2.451  -0.728  1.00  0.00           H  
HETATM  110  H27 UNL     1      -1.851  -1.563  -1.773  1.00  0.00           H  
HETATM  111  H28 UNL     1      -3.555  -0.480  -2.626  1.00  0.00           H  
HETATM  112  H29 UNL     1      -4.553   0.719  -1.790  1.00  0.00           H  
HETATM  113  H30 UNL     1      -5.868  -1.254  -2.440  1.00  0.00           H  
HETATM  114  H31 UNL     1      -4.823  -2.285  -1.436  1.00  0.00           H  
HETATM  115  H32 UNL     1      -6.795  -1.763  -0.270  1.00  0.00           H  
HETATM  116  H33 UNL     1      -8.195  -0.842  -0.756  1.00  0.00           H  
HETATM  117  H34 UNL     1      -8.548   2.163  -3.262  1.00  0.00           H  
HETATM  118  H35 UNL     1     -10.672   1.368  -4.017  1.00  0.00           H  
HETATM  119  H36 UNL     1      -9.390   0.219  -4.434  1.00  0.00           H  
HETATM  120  H37 UNL     1     -10.186  -1.318  -3.183  1.00  0.00           H  
HETATM  121  H38 UNL     1     -10.739   1.556  -1.314  1.00  0.00           H  
HETATM  122  H39 UNL     1     -10.839   3.187  -2.868  1.00  0.00           H  
HETATM  123  H40 UNL     1      -8.154   2.982  -0.476  1.00  0.00           H  
HETATM  124  H41 UNL     1     -10.355   3.715   0.253  1.00  0.00           H  
HETATM  125  H42 UNL     1      -8.121   1.061   1.137  1.00  0.00           H  
HETATM  126  H43 UNL     1      -9.046   0.363   2.415  1.00  0.00           H  
HETATM  127  H44 UNL     1     -12.890   0.556   3.173  1.00  0.00           H  
HETATM  128  H45 UNL     1     -12.459   1.578   0.335  1.00  0.00           H  
HETATM  129  H46 UNL     1     -13.970   1.245   1.188  1.00  0.00           H  
HETATM  130  H47 UNL     1     -13.497   3.393   1.745  1.00  0.00           H  
HETATM  131  H48 UNL     1     -13.364  -0.783   0.859  1.00  0.00           H  
HETATM  132  H49 UNL     1     -13.128  -2.634   2.444  1.00  0.00           H  
HETATM  133  H50 UNL     1     -11.699  -2.788   1.282  1.00  0.00           H  
HETATM  134  H51 UNL     1     -11.316  -2.257  -0.729  1.00  0.00           H  
HETATM  135  H52 UNL     1     -10.531  -1.683   3.081  1.00  0.00           H  
HETATM  136  H53 UNL     1      -9.337  -2.534   0.686  1.00  0.00           H  
HETATM  137  H54 UNL     1      -5.536  -0.819   3.082  1.00  0.00           H  
HETATM  138  H55 UNL     1      -6.938  -0.766   2.031  1.00  0.00           H  
HETATM  139  H56 UNL     1      -5.941   0.684   2.053  1.00  0.00           H  
HETATM  140  H57 UNL     1      -4.726  -2.602   2.386  1.00  0.00           H  
HETATM  141  H58 UNL     1      -6.232  -2.855   1.482  1.00  0.00           H  
HETATM  142  H59 UNL     1      -4.734  -3.198   0.619  1.00  0.00           H  
HETATM  143  H60 UNL     1      -3.170  -1.317   1.387  1.00  0.00           H  
HETATM  144  H61 UNL     1      -4.273   1.484   1.315  1.00  0.00           H  
HETATM  145  H62 UNL     1      -4.039   0.416   2.722  1.00  0.00           H  
HETATM  146  H63 UNL     1      -1.633   0.285   2.398  1.00  0.00           H  
HETATM  147  H64 UNL     1      -2.223   1.919   2.611  1.00  0.00           H  
HETATM  148  H65 UNL     1      -1.340   3.483  -0.281  1.00  0.00           H  
HETATM  149  H66 UNL     1      -2.942   3.051   0.287  1.00  0.00           H  
HETATM  150  H67 UNL     1      -1.776   3.420   1.537  1.00  0.00           H  
HETATM  151  H68 UNL     1       0.111   3.308   1.102  1.00  0.00           H  
HETATM  152  H69 UNL     1       1.649   2.620   0.599  1.00  0.00           H  
HETATM  153  H70 UNL     1       0.537   2.981  -0.683  1.00  0.00           H  
HETATM  154  H71 UNL     1       0.189   1.116   2.709  1.00  0.00           H  
HETATM  155  H72 UNL     1       0.145  -0.447   1.863  1.00  0.00           H  
HETATM  156  H73 UNL     1       2.462   1.514   2.072  1.00  0.00           H  
HETATM  157  H74 UNL     1       2.193  -0.075   2.710  1.00  0.00           H  
HETATM  158  H75 UNL     1       5.326   1.956  -4.609  1.00  0.00           H  
HETATM  159  H76 UNL     1       3.759   1.664  -3.832  1.00  0.00           H  
HETATM  160  H77 UNL     1       4.344  -0.465  -3.123  1.00  0.00           H  
HETATM  161  H78 UNL     1       5.916  -1.120  -4.949  1.00  0.00           H  
HETATM  162  H79 UNL     1       7.342   0.075  -3.660  1.00  0.00           H  
HETATM  163  H80 UNL     1       7.498  -1.820  -2.540  1.00  0.00           H  
HETATM  164  H81 UNL     1       7.620   1.473   1.470  1.00  0.00           H  
HETATM  165  H82 UNL     1       6.639  -0.943   1.390  1.00  0.00           H  
HETATM  166  H83 UNL     1       9.143   0.007   3.169  1.00  0.00           H  
HETATM  167  H84 UNL     1       9.006   2.341   2.356  1.00  0.00           H  
HETATM  168  H85 UNL     1      11.096  -0.790   2.229  1.00  0.00           H  
HETATM  169  H86 UNL     1      12.724  -0.263   1.361  1.00  0.00           H  
HETATM  170  H87 UNL     1      14.436  -1.555   0.155  1.00  0.00           H  
HETATM  171  H88 UNL     1      14.770  -0.827  -1.439  1.00  0.00           H  
HETATM  172  H89 UNL     1      15.920   0.680  -0.171  1.00  0.00           H  
HETATM  173  H90 UNL     1      15.541   1.070   2.008  1.00  0.00           H  
HETATM  174  H91 UNL     1      14.146   2.037  -1.136  1.00  0.00           H  
HETATM  175  H92 UNL     1      14.013   3.463   1.011  1.00  0.00           H  
HETATM  176  H93 UNL     1      12.711   1.979   1.526  1.00  0.00           H  
HETATM  177  H94 UNL     1      12.238   2.678  -1.101  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3   73   87
CONECT    3    4
CONECT    4    5   69   88
CONECT    5    6
CONECT    6    7   67   89
CONECT    7    8   63   90
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   62
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   16   17
CONECT   15   95   96   97
CONECT   16   98   99  100
CONECT   17   18  101  102
CONECT   18   19  103
CONECT   19   20   20   59
CONECT   20   21  104
CONECT   21   22  105  106
CONECT   22   23   57  107
CONECT   23   24   25   54
CONECT   24  108  109  110
CONECT   25   26  111  112
CONECT   26   27  113  114
CONECT   27   28   51  115
CONECT   28   29
CONECT   29   30   38  116
CONECT   30   31
CONECT   31   32   34  117
CONECT   32   33  118  119
CONECT   33  120
CONECT   34   35   36  121
CONECT   35  122
CONECT   36   37   38  123
CONECT   37  124
CONECT   38   39  125
CONECT   39   40
CONECT   40   41   49  126
CONECT   41   42
CONECT   42   43   45  127
CONECT   43   44  128  129
CONECT   44  130
CONECT   45   46   47  131
CONECT   46  132
CONECT   47   48   49  133
CONECT   48  134
CONECT   49   50  135
CONECT   50  136
CONECT   51   52   53   54
CONECT   52  137  138  139
CONECT   53  140  141  142
CONECT   54   55  143
CONECT   55   56  144  145
CONECT   56   57  146  147
CONECT   57   58   59
CONECT   58  148  149  150
CONECT   59   60   61
CONECT   60  151  152  153
CONECT   61   62  154  155
CONECT   62  156  157
CONECT   63   64
CONECT   64   65  158  159
CONECT   65   66   67  160
CONECT   66  161
CONECT   67   68  162
CONECT   68  163
CONECT   69   70   71  164
CONECT   70  165
CONECT   71   72   73  166
CONECT   72  167
CONECT   73   74  168
CONECT   74   75
CONECT   75   76   82  169
CONECT   76   77
CONECT   77   78  170  171
CONECT   78   79   80  172
CONECT   79  173
CONECT   80   81   82  174
CONECT   81  175
CONECT   82   83  176
CONECT   83  177
END
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SMILES for HMDB0031164 (Acutoside B)

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0031164 (Acutoside B)

InChI=1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 acidHMDB
Chemical FormulaC58H94O25
Average Molecular Weight1191.352
Monoisotopic Molecular Weight1190.608418558
IUPAC Name3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 Number135545-77-6
SMILES
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3
InChI KeySNUYYOZIHXZPOM-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
  • Oligosaccharide
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Oxacycle
  • 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 Point225 - 250 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP1ALOGPS
logP-0.45ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area392.59 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity282.24 m³·mol⁻¹ChemAxon
Polarizability123.96 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-373.82130932474
DeepCCS[M+Na]+347.84130932474
AllCCS[M+H]+353.032859911
AllCCS[M+H-H2O]+353.432859911
AllCCS[M+NH4]+352.632859911
AllCCS[M+Na]+352.532859911
AllCCS[M-H]-279.632859911
AllCCS[M+Na-2H]-285.332859911
AllCCS[M+HCOO]-291.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 10V, Positive-QTOFsplash10-03ka-6710312971-0bcc89440d116a21cff42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 20V, Positive-QTOFsplash10-01ot-2300232961-8ecb50a6653cc1a0f6772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 40V, Positive-QTOFsplash10-000t-2710232950-d26cdc448bdea92564c72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 10V, Negative-QTOFsplash10-00fs-5920001330-dac38327382fbc5eb47a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 20V, Negative-QTOFsplash10-00ba-1920000220-a0307420975cda63f4c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 40V, Negative-QTOFsplash10-01r2-5920000210-8efb4791bb8ebda097b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 10V, Negative-QTOFsplash10-004i-2500001920-88a84571a783e785dee22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 20V, Negative-QTOFsplash10-056u-8900000111-c5797dd97b45e88cdf0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 40V, Negative-QTOFsplash10-07xv-9700005723-c7aa1c958e6f2d166ca02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 10V, Positive-QTOFsplash10-0006-2900000230-5603ab19e4a40cb62e772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 20V, Positive-QTOFsplash10-03ka-1902460726-2a29cd32130446356e922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside B 40V, Positive-QTOFsplash10-0002-2900200300-4845538ee3284feed6432021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003179
KNApSAcK IDC00054768
Chemspider ID2775088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3536509
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1825151
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.