Hmdb loader

Showing metabocard for Camellioside B (HMDB0038975)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:19:14 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0038975
Secondary Accession Numbers
  • HMDB38975
Metabolite Identification
Common NameCamellioside B
DescriptionCamellioside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Camellioside B.
Structure
Data?1563863290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038975 (Camellioside B)


  Mrv0541 02241209052D          

 80 88  0  0  0  0            999 V2000
    0.6671    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3607    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0482   -0.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0038975 (Camellioside B)

HMDB0038975
     RDKit          3D
Camellioside B
166174  0  0  0  0  0  0  0  0999 V2000
   -5.5483    7.9940    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    7.2387    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    7.7627   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    5.9133    0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    5.1191    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    3.9545   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    4.3287   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    5.4298   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    2.8376    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    2.2424    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.0949    1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -0.1057    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.9174    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.9341    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.8843    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -2.1908    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.0296    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.0252    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.7000    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    0.2977    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    1.4821    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    1.3812    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    0.2108    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.5089    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -1.0022    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0729    2.0144    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2754    0.2017    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762   -0.4770    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9229    0.2855   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.3040    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -2.7879    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9930   -0.7361    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.5288   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    0.1625   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.2641   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    2.1928   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    2.8400   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6277    3.7735   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2502    2.3775    0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4319    0.2305   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511    0.2817   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -0.6919   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -1.4323   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -2.7942   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625   -3.6536   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -4.9103   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566   -5.9200   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -5.5736   -3.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1885   -5.4424   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -6.0815   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038975 (Camellioside B)


  Mrv0541 02241209052D          

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   -5.4156    1.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    2.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    4.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    4.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719    3.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607    3.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -4.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
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 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038975

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)

> <INCHI_KEY>
LMZLCIKMDCPHLL-UHFFFAOYSA-N

> <FORMULA>
C55H86O25

> <MOLECULAR_WEIGHT>
1147.2563

> <EXACT_MASS>
1146.545818302

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
119.52946305349823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.9674783163333331

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.883581998077078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840021738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685512114392461

> <JCHEM_POLAR_SURFACE_AREA>
397.27000000000004

> <JCHEM_REFRACTIVITY>
268.2486000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038975 (Camellioside B)

HMDB0038975
     RDKit          3D
Camellioside B
166174  0  0  0  0  0  0  0  0999 V2000
   -5.5483    7.9940    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    7.2387    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    7.7627   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    5.9133    0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    5.1191    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    3.9545   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    4.3287   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    5.4298   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    2.8376    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    2.2424    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.0949    1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -0.1057    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.9174    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.9341    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.8843    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -2.1908    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.0296    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.0252    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.7000    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    0.2977    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    1.4821    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    1.3812    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    0.2108    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.5089    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -1.0022    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -1.1921   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -1.1581   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985   -0.5205    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -0.5041   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -1.3297   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -1.4547   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821   -2.2390   -2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5730   -2.2342    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8396   -0.0951   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    0.7865   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.8956   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4307    1.5976   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960    1.5726    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0729    2.0144    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    1.6379    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    0.2017    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762   -0.4770    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.2697    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.5390    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.2855   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.3040    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -2.7879    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -2.6493   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -2.1251   -1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -3.1377   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -2.2188    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -2.4724    2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.7361    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.5288   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    0.1625   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.2641   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    2.1928   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    2.8400   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6277    3.7735   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825    1.6003    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2502    2.3775    0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4319    0.2305   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511    0.2817   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -0.6919   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -1.4323   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -2.7942   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625   -3.6536   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -4.9103   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566   -5.9200   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -5.5736   -3.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1885   -5.4424   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -6.0815   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2100   -4.4375   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756   -4.1980    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9691   -3.1574   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188   -3.3940   -2.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    3.3145    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    2.8524    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    4.5308    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    5.4460    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    7.2992    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    8.8065    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687    8.4033   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    5.6744   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    3.6821   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    4.7763   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.5525   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    5.3578   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    2.1102   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    0.2500   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.6845    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.7874    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -3.0170    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -2.4789   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.8753   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -3.0089    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.3821    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -2.3277    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.9369    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.4463    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    2.3315    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.9297   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    2.2963    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    1.3238   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    1.1045    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    1.2156    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -0.3669    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -1.8849    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0038975 (Camellioside B)

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       1.245   1.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.245   0.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.578  -0.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.908   0.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.908   1.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.578   2.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.241  -0.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.571   0.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.571   1.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241   2.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.898   2.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.898   3.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.571   4.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.241   3.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.226   1.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.551   2.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.551   3.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.226   4.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.873   4.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.873   6.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.551   6.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.226   6.215   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.090  -0.687   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.489  -1.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.667  -1.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.908   3.165   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.571   3.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.898   0.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.873   1.624   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.873   3.165   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.780   8.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.640   8.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.425   0.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.425   1.624   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.760   2.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.095   1.624   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.095   0.083   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.760  -0.687   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.760  -2.227   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.431  -0.687   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.431   2.392   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.760   3.925   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.095   4.705   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.425   4.705   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.849  -3.316   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.023   0.543   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.793   1.881   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.337   1.881   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.109   0.543   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.337  -0.792   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.793  -0.792   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.338  -2.923   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.424  -4.017   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.024  -5.506   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.535  -5.904   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.446  -4.813   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.956  -5.211   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.134  -7.391   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.113  -6.598   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.914  -3.622   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.000  -4.713   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.023   3.216   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.109   3.216   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.650   0.543   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.109  -2.127   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -9.337  -3.462   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.421   4.705   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.322   5.784   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.707   7.273   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.191   7.684   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.290   6.603   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -8.905   5.111   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.838   5.370   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.608   8.354   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -8.579   9.176   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -10.774   7.014   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -11.873   5.933   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -6.715  -8.087   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -7.806  -9.176   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -5.228  -8.488   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2   33                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   23   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   45                                                       
CONECT   40   37   46                                                       
CONECT   41   36                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   52   56                                                  
CONECT   46   40   47   51                                                  
CONECT   47   46   48   62                                                  
CONECT   48   47   49   63                                                  
CONECT   49   48   50   64                                                  
CONECT   50   49   51   65                                                  
CONECT   51   46   50                                                       
CONECT   52   45   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   45   55   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54   78                                                       
CONECT   60   53   61                                                       
CONECT   61   60                                                            
CONECT   62   47   67                                                       
CONECT   63   48                                                            
CONECT   64   49                                                            
CONECT   65   50   66                                                       
CONECT   66   65                                                            
CONECT   67   62   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   67   71                                                       
CONECT   73   68                                                            
CONECT   74   69                                                            
CONECT   75   70                                                            
CONECT   76   71   77                                                       
CONECT   77   76                                                            
CONECT   78   59   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END
Download

3D PDB for HMDB0038975 (Camellioside B)

COMPND    HMDB0038975
HETATM    1  C1  UNL     1      -5.548   7.994   0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.286   7.239   0.061  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.239   7.763  -0.371  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.200   5.913   0.433  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.076   5.119   0.372  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.368   3.954  -0.570  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.336   4.329  -1.618  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.789   5.430  -2.313  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.733   2.838   0.218  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.477   2.242   0.647  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.788   1.095   1.272  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.657  -0.106   0.540  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.476  -0.917   0.933  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.432  -0.934   0.013  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.842  -0.884   0.534  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.581  -2.191   0.193  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.043  -2.030   0.025  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.644  -1.025   1.004  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.387  -1.700   2.375  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.950   0.298   0.931  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.743   1.482   0.615  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.220   1.381   0.623  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.786   0.211   1.399  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.484   0.509   2.858  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.130  -1.002   0.872  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.521  -1.192  -0.560  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.997  -1.158  -0.757  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.798  -0.521   0.078  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.270  -0.504  -0.136  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.717  -1.330  -1.293  1.00  0.00           C  
HETATM   31  C25 UNL     1      11.225  -1.455  -1.212  1.00  0.00           C  
HETATM   32  C26 UNL     1      11.782  -2.239  -2.374  1.00  0.00           C  
HETATM   33  C27 UNL     1      11.573  -2.234   0.043  1.00  0.00           C  
HETATM   34  C28 UNL     1      11.840  -0.095  -1.226  1.00  0.00           C  
HETATM   35  C29 UNL     1      11.335   0.786  -0.103  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.832   0.896  -0.197  1.00  0.00           C  
HETATM   37  O7  UNL     1       9.431   1.598  -1.323  1.00  0.00           O  
HETATM   38  C31 UNL     1       9.296   1.573   1.043  1.00  0.00           C  
HETATM   39  O8  UNL     1      10.073   2.014   1.857  1.00  0.00           O  
HETATM   40  C32 UNL     1       7.809   1.638   1.155  1.00  0.00           C  
HETATM   41  C33 UNL     1       7.275   0.202   1.264  1.00  0.00           C  
HETATM   42  C34 UNL     1       7.976  -0.477   2.444  1.00  0.00           C  
HETATM   43  C35 UNL     1       1.687   0.270   0.051  1.00  0.00           C  
HETATM   44  C36 UNL     1       0.921   1.539   0.396  1.00  0.00           C  
HETATM   45  C37 UNL     1       1.923   0.285  -1.400  1.00  0.00           C  
HETATM   46  O9  UNL     1      -1.752  -2.304   1.080  1.00  0.00           O  
HETATM   47  C38 UNL     1      -2.748  -2.788   0.311  1.00  0.00           C  
HETATM   48  C39 UNL     1      -2.662  -2.649  -1.130  1.00  0.00           C  
HETATM   49  O10 UNL     1      -1.720  -2.125  -1.739  1.00  0.00           O  
HETATM   50  O11 UNL     1      -3.708  -3.138  -1.900  1.00  0.00           O  
HETATM   51  C40 UNL     1      -4.039  -2.219   0.855  1.00  0.00           C  
HETATM   52  O12 UNL     1      -4.162  -2.472   2.196  1.00  0.00           O  
HETATM   53  C41 UNL     1      -3.993  -0.736   0.603  1.00  0.00           C  
HETATM   54  O13 UNL     1      -4.805  -0.529  -0.509  1.00  0.00           O  
HETATM   55  C42 UNL     1      -5.980   0.163  -0.222  1.00  0.00           C  
HETATM   56  O14 UNL     1      -6.066   1.264  -1.046  1.00  0.00           O  
HETATM   57  C43 UNL     1      -7.021   2.193  -0.643  1.00  0.00           C  
HETATM   58  C44 UNL     1      -7.657   2.840  -1.831  1.00  0.00           C  
HETATM   59  O15 UNL     1      -8.628   3.774  -1.405  1.00  0.00           O  
HETATM   60  C45 UNL     1      -8.082   1.600   0.247  1.00  0.00           C  
HETATM   61  O16 UNL     1      -9.250   2.378   0.204  1.00  0.00           O  
HETATM   62  C46 UNL     1      -8.432   0.230  -0.219  1.00  0.00           C  
HETATM   63  O17 UNL     1      -9.051   0.282  -1.442  1.00  0.00           O  
HETATM   64  C47 UNL     1      -7.210  -0.692  -0.282  1.00  0.00           C  
HETATM   65  O18 UNL     1      -7.300  -1.432  -1.416  1.00  0.00           O  
HETATM   66  C48 UNL     1      -7.513  -2.794  -1.173  1.00  0.00           C  
HETATM   67  O19 UNL     1      -6.663  -3.654  -1.746  1.00  0.00           O  
HETATM   68  C49 UNL     1      -7.097  -4.910  -2.005  1.00  0.00           C  
HETATM   69  C50 UNL     1      -5.957  -5.920  -2.118  1.00  0.00           C  
HETATM   70  O20 UNL     1      -5.095  -5.574  -3.157  1.00  0.00           O  
HETATM   71  C51 UNL     1      -8.188  -5.442  -1.111  1.00  0.00           C  
HETATM   72  O21 UNL     1      -7.589  -6.081  -0.025  1.00  0.00           O  
HETATM   73  C52 UNL     1      -9.210  -4.437  -0.696  1.00  0.00           C  
HETATM   74  O22 UNL     1      -9.176  -4.198   0.684  1.00  0.00           O  
HETATM   75  C53 UNL     1      -8.969  -3.157  -1.460  1.00  0.00           C  
HETATM   76  O23 UNL     1      -9.219  -3.394  -2.799  1.00  0.00           O  
HETATM   77  C54 UNL     1      -1.800   3.315   1.407  1.00  0.00           C  
HETATM   78  O24 UNL     1      -1.248   2.852   2.624  1.00  0.00           O  
HETATM   79  C55 UNL     1      -2.656   4.531   1.693  1.00  0.00           C  
HETATM   80  O25 UNL     1      -1.799   5.446   2.347  1.00  0.00           O  
HETATM   81  H1  UNL     1      -6.376   7.299   0.472  1.00  0.00           H  
HETATM   82  H2  UNL     1      -5.546   8.807   0.903  1.00  0.00           H  
HETATM   83  H3  UNL     1      -5.869   8.403  -0.821  1.00  0.00           H  
HETATM   84  H4  UNL     1      -2.227   5.674  -0.038  1.00  0.00           H  
HETATM   85  H5  UNL     1      -2.403   3.682  -1.037  1.00  0.00           H  
HETATM   86  H6  UNL     1      -5.246   4.776  -1.116  1.00  0.00           H  
HETATM   87  H7  UNL     1      -4.582   3.552  -2.338  1.00  0.00           H  
HETATM   88  H8  UNL     1      -3.914   5.358  -3.280  1.00  0.00           H  
HETATM   89  H9  UNL     1      -1.977   2.110  -0.351  1.00  0.00           H  
HETATM   90  H10 UNL     1      -2.439   0.250  -0.496  1.00  0.00           H  
HETATM   91  H11 UNL     1      -1.034  -0.684   1.921  1.00  0.00           H  
HETATM   92  H12 UNL     1       0.754  -0.787   1.637  1.00  0.00           H  
HETATM   93  H13 UNL     1       1.281  -3.017   0.858  1.00  0.00           H  
HETATM   94  H14 UNL     1       1.156  -2.479  -0.816  1.00  0.00           H  
HETATM   95  H15 UNL     1       3.320  -1.875  -1.018  1.00  0.00           H  
HETATM   96  H16 UNL     1       3.528  -3.009   0.312  1.00  0.00           H  
HETATM   97  H17 UNL     1       4.210  -2.382   2.630  1.00  0.00           H  
HETATM   98  H18 UNL     1       2.463  -2.328   2.350  1.00  0.00           H  
HETATM   99  H19 UNL     1       3.181  -0.937   3.154  1.00  0.00           H  
HETATM  100  H20 UNL     1       2.471   0.446   1.954  1.00  0.00           H  
HETATM  101  H21 UNL     1       3.493   2.332   1.324  1.00  0.00           H  
HETATM  102  H22 UNL     1       3.461   1.930  -0.386  1.00  0.00           H  
HETATM  103  H23 UNL     1       5.696   2.296   1.086  1.00  0.00           H  
HETATM  104  H24 UNL     1       5.651   1.324  -0.401  1.00  0.00           H  
HETATM  105  H25 UNL     1       4.525   1.105   2.945  1.00  0.00           H  
HETATM  106  H26 UNL     1       6.230   1.216   3.283  1.00  0.00           H  
HETATM  107  H27 UNL     1       5.477  -0.367   3.508  1.00  0.00           H  
HETATM  108  H28 UNL     1       5.582  -1.885   1.422  1.00  0.00           H  
HETATM  109  H29 UNL     1       5.095  -0.464  -1.266  1.00  0.00           H  
HETATM  110  H30 UNL     1       5.257  -2.264  -0.810  1.00  0.00           H  
HETATM  111  H31 UNL     1       7.417  -1.658  -1.595  1.00  0.00           H  
HETATM  112  H32 UNL     1       9.759  -0.965   0.775  1.00  0.00           H  
HETATM  113  H33 UNL     1       9.424  -0.917  -2.282  1.00  0.00           H  
HETATM  114  H34 UNL     1       9.266  -2.344  -1.202  1.00  0.00           H  
HETATM  115  H35 UNL     1      12.836  -2.484  -2.134  1.00  0.00           H  
HETATM  116  H36 UNL     1      11.662  -1.719  -3.346  1.00  0.00           H  
HETATM  117  H37 UNL     1      11.256  -3.222  -2.421  1.00  0.00           H  
HETATM  118  H38 UNL     1      11.774  -1.577   0.906  1.00  0.00           H  
HETATM  119  H39 UNL     1      12.496  -2.848  -0.111  1.00  0.00           H  
HETATM  120  H40 UNL     1      10.762  -2.968   0.242  1.00  0.00           H  
HETATM  121  H41 UNL     1      11.622   0.380  -2.185  1.00  0.00           H  
HETATM  122  H42 UNL     1      12.943  -0.165  -1.118  1.00  0.00           H  
HETATM  123  H43 UNL     1      11.732   1.810  -0.311  1.00  0.00           H  
HETATM  124  H44 UNL     1      11.647   0.457   0.890  1.00  0.00           H  
HETATM  125  H45 UNL     1       8.571   1.233  -1.617  1.00  0.00           H  
HETATM  126  H46 UNL     1       7.559   2.246   2.017  1.00  0.00           H  
HETATM  127  H47 UNL     1       7.466   2.027   0.170  1.00  0.00           H  
HETATM  128  H48 UNL     1       9.032  -0.180   2.506  1.00  0.00           H  
HETATM  129  H49 UNL     1       7.493  -0.345   3.401  1.00  0.00           H  
HETATM  130  H50 UNL     1       7.973  -1.590   2.247  1.00  0.00           H  
HETATM  131  H51 UNL     1       1.547   2.318   0.862  1.00  0.00           H  
HETATM  132  H52 UNL     1       0.161   1.227   1.138  1.00  0.00           H  
HETATM  133  H53 UNL     1       0.398   1.913  -0.505  1.00  0.00           H  
HETATM  134  H54 UNL     1       2.928   0.355  -1.782  1.00  0.00           H  
HETATM  135  H55 UNL     1       1.347   1.104  -1.934  1.00  0.00           H  
HETATM  136  H56 UNL     1       1.456  -0.648  -1.832  1.00  0.00           H  
HETATM  137  H57 UNL     1      -2.810  -3.894   0.521  1.00  0.00           H  
HETATM  138  H58 UNL     1      -3.743  -3.079  -2.890  1.00  0.00           H  
HETATM  139  H59 UNL     1      -4.857  -2.733   0.326  1.00  0.00           H  
HETATM  140  H60 UNL     1      -3.434  -3.071   2.510  1.00  0.00           H  
HETATM  141  H61 UNL     1      -4.607  -0.295   1.464  1.00  0.00           H  
HETATM  142  H62 UNL     1      -5.870   0.536   0.856  1.00  0.00           H  
HETATM  143  H63 UNL     1      -6.454   2.998  -0.106  1.00  0.00           H  
HETATM  144  H64 UNL     1      -6.942   3.458  -2.436  1.00  0.00           H  
HETATM  145  H65 UNL     1      -8.123   2.079  -2.484  1.00  0.00           H  
HETATM  146  H66 UNL     1      -8.631   4.575  -1.984  1.00  0.00           H  
HETATM  147  H67 UNL     1      -7.748   1.611   1.325  1.00  0.00           H  
HETATM  148  H68 UNL     1      -9.828   2.002  -0.497  1.00  0.00           H  
HETATM  149  H69 UNL     1      -9.184  -0.182   0.496  1.00  0.00           H  
HETATM  150  H70 UNL     1      -8.685  -0.323  -2.108  1.00  0.00           H  
HETATM  151  H71 UNL     1      -7.234  -1.312   0.656  1.00  0.00           H  
HETATM  152  H72 UNL     1      -7.463  -2.894  -0.043  1.00  0.00           H  
HETATM  153  H73 UNL     1      -7.528  -4.901  -3.054  1.00  0.00           H  
HETATM  154  H74 UNL     1      -6.364  -6.924  -2.351  1.00  0.00           H  
HETATM  155  H75 UNL     1      -5.345  -5.959  -1.200  1.00  0.00           H  
HETATM  156  H76 UNL     1      -5.091  -6.197  -3.901  1.00  0.00           H  
HETATM  157  H77 UNL     1      -8.699  -6.253  -1.692  1.00  0.00           H  
HETATM  158  H78 UNL     1      -8.270  -6.688   0.359  1.00  0.00           H  
HETATM  159  H79 UNL     1     -10.219  -4.826  -0.931  1.00  0.00           H  
HETATM  160  H80 UNL     1      -8.383  -4.696   1.031  1.00  0.00           H  
HETATM  161  H81 UNL     1      -9.635  -2.367  -1.055  1.00  0.00           H  
HETATM  162  H82 UNL     1     -10.109  -3.841  -2.833  1.00  0.00           H  
HETATM  163  H83 UNL     1      -0.933   3.698   0.810  1.00  0.00           H  
HETATM  164  H84 UNL     1      -2.027   2.787   3.246  1.00  0.00           H  
HETATM  165  H85 UNL     1      -3.476   4.211   2.332  1.00  0.00           H  
HETATM  166  H86 UNL     1      -2.294   6.134   2.826  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   79   84
CONECT    6    7    9   85
CONECT    7    8   86   87
CONECT    8   88
CONECT    9   10
CONECT   10   11   77   89
CONECT   11   12
CONECT   12   13   53   90
CONECT   13   14   46   91
CONECT   14   15
CONECT   15   16   43   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   20   25
CONECT   19   97   98   99
CONECT   20   21   43  100
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24   25   41
CONECT   24  105  106  107
CONECT   25   26  108
CONECT   26   27  109  110
CONECT   27   28   28  111
CONECT   28   29   41
CONECT   29   30   36  112
CONECT   30   31  113  114
CONECT   31   32   33   34
CONECT   32  115  116  117
CONECT   33  118  119  120
CONECT   34   35  121  122
CONECT   35   36  123  124
CONECT   36   37   38
CONECT   37  125
CONECT   38   39   39   40
CONECT   40   41  126  127
CONECT   41   42
CONECT   42  128  129  130
CONECT   43   44   45
CONECT   44  131  132  133
CONECT   45  134  135  136
CONECT   46   47
CONECT   47   48   51  137
CONECT   48   49   49   50
CONECT   50  138
CONECT   51   52   53  139
CONECT   52  140
CONECT   53   54  141
CONECT   54   55
CONECT   55   56   64  142
CONECT   56   57
CONECT   57   58   60  143
CONECT   58   59  144  145
CONECT   59  146
CONECT   60   61   62  147
CONECT   61  148
CONECT   62   63   64  149
CONECT   63  150
CONECT   64   65  151
CONECT   65   66
CONECT   66   67   75  152
CONECT   67   68
CONECT   68   69   71  153
CONECT   69   70  154  155
CONECT   70  156
CONECT   71   72   73  157
CONECT   72  158
CONECT   73   74   75  159
CONECT   74  160
CONECT   75   76  161
CONECT   76  162
CONECT   77   78   79  163
CONECT   78  164
CONECT   79   80  165
CONECT   80  166
END
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SMILES for HMDB0038975 (Camellioside B)

CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO
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INCHI for HMDB0038975 (Camellioside B)

InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)
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Synonyms
ValueSource
6-[(8a-Hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylateHMDB
Chemical FormulaC55H86O25
Average Molecular Weight1147.2563
Monoisotopic Molecular Weight1146.545818302
IUPAC Name6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid
Traditional Name6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid
CAS Registry Number378244-83-8
SMILES
CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO
InChI Identifier
InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)
InChI KeyLMZLCIKMDCPHLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • 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 Point221 - 224 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.48 g/LALOGPS
logP0.79ALOGPS
logP-0.97ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area397.27 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity268.25 m³·mol⁻¹ChemAxon
Polarizability119.53 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+331.83730932474
DeepCCS[M-H]-330.05130932474
DeepCCS[M-2H]-364.08530932474
DeepCCS[M+Na]+338.05830932474
AllCCS[M+H]+326.832859911
AllCCS[M+H-H2O]+327.332859911
AllCCS[M+NH4]+326.332859911
AllCCS[M+Na]+326.232859911
AllCCS[M-H]-276.032859911
AllCCS[M+Na-2H]-282.132859911
AllCCS[M+HCOO]-288.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 10V, Positive-QTOFsplash10-004l-0710801349-9ebd4058b1abe58df4432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 20V, Positive-QTOFsplash10-00ou-0200903435-4d6aa6d5c75b5a115c5b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 40V, Positive-QTOFsplash10-02dl-1510915513-26031fe5fa7234d9ddf82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 10V, Negative-QTOFsplash10-00fu-4910400034-148b9ba6a0a167a4fab12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 20V, Negative-QTOFsplash10-0203-3920500122-bda36700d4c47bfbd9152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 40V, Negative-QTOFsplash10-056u-9720500111-796ccd7c7958bd2028ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 10V, Positive-QTOFsplash10-002b-0900000000-45996a70d767afbc979d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 20V, Positive-QTOFsplash10-002k-2930100021-8bf99a1f04f453545c242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 40V, Positive-QTOFsplash10-0092-9210100001-cab46d335dbe7fe7b9fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 10V, Negative-QTOFsplash10-0002-4900000001-f3ce02b89467ece7c6992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 20V, Negative-QTOFsplash10-0a4r-9200000000-ccf06008bb0c1c898a152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside B 40V, Negative-QTOFsplash10-0a4l-9000000000-54c653824bfc4c8abd5f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB018461
KNApSAcK IDC00029895
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73816496
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873181
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.