Hmdb loader

Showing metabocard for Camellioside A (HMDB0038976)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:19:21 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0038976
Secondary Accession Numbers
  • HMDB38976
Metabolite Identification
Common NameCamellioside A
DescriptionCamellioside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Camellioside A.
Structure
Data?1563863290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038976 (Camellioside A)

  Mrv0541 02241211492D          

 77 85  0  0  0  0            999 V2000
    0.6671    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.4292    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 HMDB0038976 (Camellioside A)

HMDB0038976
     RDKit          3D
Camellioside A
161169  0  0  0  0  0  0  0  0999 V2000
    7.6931    1.5659   -2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    0.1483   -2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5514   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.1056   -2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    0.6960   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4259    0.0859    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109   -0.6866    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    1.2026    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    1.7208    1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    1.6243    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    0.3967    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    0.2188    3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.8118    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.9219    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.8492    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.6424    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.6144    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.2356    4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.0301    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -2.0077    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.0386    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.7825    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -1.2727    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.8803    2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.8747    2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6738    4.2521   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    2.2999   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.2186   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    2.9933    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.2321    1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2974    2.9711    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469    2.4456    3.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    3.1342    4.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    4.4347    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0417    3.9268   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1893    3.1363   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.2011   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.4053   -0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -2.7967   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -2.7744   -2.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.7576   -3.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -3.6143   -4.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -2.4202   -5.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -5.1764   -3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -5.9010   -4.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -5.2061   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -6.4280   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -4.1713   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.3100   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.3543    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.8417    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.2479   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.2948    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.0402    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.5570    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    0.6358    2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    1.3636    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038976 (Camellioside A)

  Mrv0541 02241211492D          

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   -2.5915    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    3.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    4.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719    3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607    2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 40  1  0  0  0  0
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 67 68  1  0  0  0  0
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 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 71 72  1  0  0  0  0
 71 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)

> <INCHI_KEY>
VSPSMYBTMQXXMU-UHFFFAOYSA-N

> <FORMULA>
C53H84O24

> <MOLECULAR_WEIGHT>
1105.2197

> <EXACT_MASS>
1104.535253616

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
116.03094187784899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <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]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-1.408603726666665

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.88688604126905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548400299672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
391.2000000000001

> <JCHEM_REFRACTIVITY>
259.0971000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+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]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038976 (Camellioside A)

HMDB0038976
     RDKit          3D
Camellioside A
161169  0  0  0  0  0  0  0  0999 V2000
    7.6931    1.5659   -2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    0.1483   -2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5514   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.1056   -2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    0.6960   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4259    0.0859    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109   -0.6866    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    1.2026    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    1.7208    1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    1.6243    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    0.3967    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    0.2188    3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.8118    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.9219    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.8492    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.6424    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.6144    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.2356    4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.0301    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -2.0077    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.0386    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.7825    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -1.2727    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.8803    2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.8747    2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.4407    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -2.6824    3.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -0.6100    3.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    0.1564    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.6643    1.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -0.2624    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.8102   -0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    0.9585   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.5238   -2.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    0.7575   -3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -0.3717   -3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949   -0.4882   -2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    2.0418   -3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967    2.6308   -4.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.9703   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    4.2521   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    2.2999   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.2186   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    2.9933    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.2321    1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2974    2.9711    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469    2.4456    3.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    3.1342    4.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    4.4347    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    5.1450    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695    4.8222    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6206    4.8060    1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0417    3.9268   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1893    3.1363   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.2011   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.4053   -0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -2.7967   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -2.7744   -2.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.7576   -3.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -3.6143   -4.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -2.4202   -5.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -5.1764   -3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -5.9010   -4.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -5.2061   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -6.4280   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -4.1713   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.3100   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.3543    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.8417    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.2479   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.2948    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    1.0402    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.5570    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    0.6358    2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    1.3636    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.7964   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094   -0.5120   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359    1.5350   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243    1.8359   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    2.3102   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262   -0.4876   -3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    0.1128   -4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511   -1.5407   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238    0.7698   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388   -0.9432   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2230    0.6594   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8970    1.8051   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780   -1.1589    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782    1.8729    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    2.4355    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   -0.6268    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.0403    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379    1.1145    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.8080    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   -1.8932    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -2.7626    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.8020    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.5758    4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.8429    4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.8261    4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -2.5904    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.5806    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.9396    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.0558    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.2408    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.2480    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.3726    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.8960    4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    1.0417    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    0.1493    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -0.8680    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065    0.1930   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951    0.8324   -4.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -1.3624   -3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977   -0.2318   -4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246   -1.4017   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0368    1.8575   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    2.2512   -5.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    2.8528   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    4.4026   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    2.9368   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    3.5996    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    2.8313    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384    2.5968    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    1.3464    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1681    3.5707    4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033    4.8173    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    6.1019    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023    5.8691    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2189    4.7226    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    4.4920   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6822    3.4073   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -0.7471   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.1054   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -3.6588   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -3.6976   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -4.4284   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -1.8506   -5.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -5.6751   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -6.8682   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -4.9131   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -6.6755   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -4.2802   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -5.2386   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.6944    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.5603   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.2225   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.7596   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.4160   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -2.2111   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    0.9880    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.4504   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.9752    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    2.5776    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    1.7165    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.9093    3.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    2.2436    3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.7808    4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -1.8603   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    0.0648   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -1.4929   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 76159  1  0
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 77161  1  0
M  END
Download

PDB for HMDB0038976 (Camellioside A)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.245   0.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.245  -0.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.578  -1.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.908  -0.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.908   0.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.578   1.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.241  -1.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.571  -0.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.571   0.732   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241   1.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.898   1.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.898   3.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.571   3.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.241   3.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.226   0.732   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.551   1.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.551   3.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.226   3.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.873   3.798   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.873   5.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.551   6.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.226   5.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.090  -1.579   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.489  -2.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.667  -2.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.908   2.272   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.571   2.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.898  -0.041   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.873   0.732   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.873   2.272   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.780   7.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.640   7.172   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.425  -0.809   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.425   0.732   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.760   1.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.095   0.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.095  -0.809   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.760  -1.579   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.760  -3.120   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.431  -1.579   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.431   1.499   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.760   3.033   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.095   3.813   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.425   3.813   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.849  -4.208   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.023  -0.349   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.793   0.989   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336   0.989   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.109  -0.349   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.336  -1.684   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.793  -1.684   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.338  -3.816   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.424  -4.909   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.024  -6.399   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.535  -6.797   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.446  -5.705   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.956  -6.103   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.134  -8.284   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.113  -7.490   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.914  -4.514   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.000  -5.605   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.023   2.324   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.109   2.324   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.650  -0.349   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.109  -3.020   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -9.336  -4.355   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.421   3.813   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.322   4.891   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.707   6.381   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.191   6.792   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.290   5.711   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -8.905   4.219   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.837   4.478   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.608   7.462   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -8.579   8.284   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -10.774   6.121   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -11.873   5.041   0.000  0.00  0.00           O+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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0038976 (Camellioside A)

COMPND    HMDB0038976
HETATM    1  C1  UNL     1       7.693   1.566  -2.588  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.224   0.148  -2.388  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.898  -0.551  -3.729  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.708   0.106  -2.253  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.094   0.696  -0.934  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.426   0.086   0.251  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.411  -0.687   0.923  1.00  0.00           O  
HETATM    8  C7  UNL     1       9.110   1.203   1.180  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.981   1.721   1.808  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.660   1.624   1.271  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.995   0.397   1.892  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.812   0.219   3.185  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.263  -0.812   1.104  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.608  -1.922   1.377  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.600  -1.849   2.507  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.782  -0.642   2.157  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.357  -0.614   2.567  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.111  -0.236   4.020  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.769  -2.030   2.476  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.267  -2.008   2.543  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.561  -1.039   1.682  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.395  -1.782   0.988  1.00  0.00           O  
HETATM   23  C20 UNL     1      -1.652  -1.273   1.058  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.413  -1.880   2.103  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.220  -0.875   2.583  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.421  -1.441   3.222  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.576  -2.682   3.252  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.386  -0.610   3.793  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.652   0.156   1.578  1.00  0.00           C  
HETATM   30  O7  UNL     1      -4.935   0.664   1.937  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.626  -0.262   0.152  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.560   0.810  -0.692  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.673   0.958  -1.515  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.423   0.524  -2.803  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.335   0.758  -3.768  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.328  -0.372  -3.826  1.00  0.00           C  
HETATM   37  O10 UNL     1      -6.995  -0.488  -2.613  1.00  0.00           O  
HETATM   38  C28 UNL     1      -6.117   2.042  -3.566  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.397   2.631  -4.771  1.00  0.00           O  
HETATM   40  C29 UNL     1      -5.234   2.970  -2.738  1.00  0.00           C  
HETATM   41  O12 UNL     1      -5.674   4.252  -2.727  1.00  0.00           O  
HETATM   42  C30 UNL     1      -5.251   2.300  -1.339  1.00  0.00           C  
HETATM   43  O13 UNL     1      -6.586   2.219  -0.940  1.00  0.00           O  
HETATM   44  C31 UNL     1      -6.892   2.993   0.128  1.00  0.00           C  
HETATM   45  O14 UNL     1      -7.378   2.232   1.195  1.00  0.00           O  
HETATM   46  C32 UNL     1      -7.297   2.971   2.384  1.00  0.00           C  
HETATM   47  C33 UNL     1      -8.347   2.446   3.331  1.00  0.00           C  
HETATM   48  O15 UNL     1      -8.296   3.134   4.525  1.00  0.00           O  
HETATM   49  C34 UNL     1      -7.508   4.435   2.177  1.00  0.00           C  
HETATM   50  O16 UNL     1      -6.286   5.145   2.282  1.00  0.00           O  
HETATM   51  C35 UNL     1      -8.269   4.822   0.958  1.00  0.00           C  
HETATM   52  O17 UNL     1      -9.621   4.806   1.258  1.00  0.00           O  
HETATM   53  C36 UNL     1      -8.042   3.927  -0.241  1.00  0.00           C  
HETATM   54  O18 UNL     1      -9.189   3.136  -0.479  1.00  0.00           O  
HETATM   55  C37 UNL     1      -2.473  -1.201  -0.175  1.00  0.00           C  
HETATM   56  O19 UNL     1      -2.883  -2.405  -0.674  1.00  0.00           O  
HETATM   57  C38 UNL     1      -2.407  -2.797  -1.901  1.00  0.00           C  
HETATM   58  O20 UNL     1      -3.438  -2.774  -2.806  1.00  0.00           O  
HETATM   59  C39 UNL     1      -3.597  -3.758  -3.705  1.00  0.00           C  
HETATM   60  C40 UNL     1      -2.814  -3.614  -4.998  1.00  0.00           C  
HETATM   61  O21 UNL     1      -3.202  -2.420  -5.631  1.00  0.00           O  
HETATM   62  C41 UNL     1      -3.540  -5.176  -3.181  1.00  0.00           C  
HETATM   63  O22 UNL     1      -2.703  -5.901  -4.024  1.00  0.00           O  
HETATM   64  C42 UNL     1      -2.898  -5.206  -1.799  1.00  0.00           C  
HETATM   65  O23 UNL     1      -2.355  -6.428  -1.470  1.00  0.00           O  
HETATM   66  C43 UNL     1      -1.793  -4.171  -1.857  1.00  0.00           C  
HETATM   67  O24 UNL     1      -0.957  -4.310  -0.732  1.00  0.00           O  
HETATM   68  C44 UNL     1       1.552  -0.354   0.781  1.00  0.00           C  
HETATM   69  C45 UNL     1       0.825   0.842   0.112  1.00  0.00           C  
HETATM   70  C46 UNL     1       1.976  -1.248  -0.328  1.00  0.00           C  
HETATM   71  C47 UNL     1       2.635   0.295   1.602  1.00  0.00           C  
HETATM   72  C48 UNL     1       3.531   1.040   0.703  1.00  0.00           C  
HETATM   73  C49 UNL     1       4.831   1.557   1.247  1.00  0.00           C  
HETATM   74  C50 UNL     1       5.545   0.636   2.211  1.00  0.00           C  
HETATM   75  C51 UNL     1       5.546   1.364   3.529  1.00  0.00           C  
HETATM   76  C52 UNL     1       8.275  -0.796  -0.035  1.00  0.00           C  
HETATM   77  C53 UNL     1       7.509  -0.512  -1.267  1.00  0.00           C  
HETATM   78  H1  UNL     1       6.636   1.535  -2.186  1.00  0.00           H  
HETATM   79  H2  UNL     1       7.624   1.836  -3.655  1.00  0.00           H  
HETATM   80  H3  UNL     1       8.218   2.310  -1.990  1.00  0.00           H  
HETATM   81  H4  UNL     1       6.826  -0.488  -3.915  1.00  0.00           H  
HETATM   82  H5  UNL     1       8.395   0.113  -4.495  1.00  0.00           H  
HETATM   83  H6  UNL     1       8.351  -1.541  -3.796  1.00  0.00           H  
HETATM   84  H7  UNL     1      10.124   0.770  -3.045  1.00  0.00           H  
HETATM   85  H8  UNL     1      10.039  -0.943  -2.382  1.00  0.00           H  
HETATM   86  H9  UNL     1      11.223   0.659  -0.838  1.00  0.00           H  
HETATM   87  H10 UNL     1       9.897   1.805  -1.008  1.00  0.00           H  
HETATM   88  H11 UNL     1      10.978  -1.159   0.292  1.00  0.00           H  
HETATM   89  H12 UNL     1       7.378   1.873   0.269  1.00  0.00           H  
HETATM   90  H13 UNL     1       7.603   2.435   1.993  1.00  0.00           H  
HETATM   91  H14 UNL     1       8.535  -0.627   3.109  1.00  0.00           H  
HETATM   92  H15 UNL     1       7.224   0.040   4.071  1.00  0.00           H  
HETATM   93  H16 UNL     1       8.438   1.115   3.414  1.00  0.00           H  
HETATM   94  H17 UNL     1       6.813  -2.808   0.804  1.00  0.00           H  
HETATM   95  H18 UNL     1       6.034  -1.893   3.490  1.00  0.00           H  
HETATM   96  H19 UNL     1       4.985  -2.763   2.384  1.00  0.00           H  
HETATM   97  H20 UNL     1       4.683  -0.802   1.009  1.00  0.00           H  
HETATM   98  H21 UNL     1       2.064  -0.576   4.325  1.00  0.00           H  
HETATM   99  H22 UNL     1       3.075   0.843   4.202  1.00  0.00           H  
HETATM  100  H23 UNL     1       3.744  -0.826   4.705  1.00  0.00           H  
HETATM  101  H24 UNL     1       3.100  -2.590   3.372  1.00  0.00           H  
HETATM  102  H25 UNL     1       3.151  -2.581   1.598  1.00  0.00           H  
HETATM  103  H26 UNL     1       0.850  -1.940   3.569  1.00  0.00           H  
HETATM  104  H27 UNL     1       0.965  -3.056   2.221  1.00  0.00           H  
HETATM  105  H28 UNL     1      -0.022  -0.241   2.190  1.00  0.00           H  
HETATM  106  H29 UNL     1      -1.540  -0.248   1.466  1.00  0.00           H  
HETATM  107  H30 UNL     1      -2.627  -0.373   3.399  1.00  0.00           H  
HETATM  108  H31 UNL     1      -5.715  -0.896   4.705  1.00  0.00           H  
HETATM  109  H32 UNL     1      -3.004   1.042   1.712  1.00  0.00           H  
HETATM  110  H33 UNL     1      -5.592   0.149   1.401  1.00  0.00           H  
HETATM  111  H34 UNL     1      -4.561  -0.868   0.003  1.00  0.00           H  
HETATM  112  H35 UNL     1      -5.406   0.193  -1.118  1.00  0.00           H  
HETATM  113  H36 UNL     1      -4.895   0.832  -4.802  1.00  0.00           H  
HETATM  114  H37 UNL     1      -5.808  -1.362  -3.980  1.00  0.00           H  
HETATM  115  H38 UNL     1      -7.098  -0.232  -4.617  1.00  0.00           H  
HETATM  116  H39 UNL     1      -7.225  -1.402  -2.355  1.00  0.00           H  
HETATM  117  H40 UNL     1      -7.037   1.858  -2.979  1.00  0.00           H  
HETATM  118  H41 UNL     1      -7.226   2.251  -5.169  1.00  0.00           H  
HETATM  119  H42 UNL     1      -4.179   2.853  -3.085  1.00  0.00           H  
HETATM  120  H43 UNL     1      -6.185   4.403  -3.562  1.00  0.00           H  
HETATM  121  H44 UNL     1      -4.655   2.937  -0.648  1.00  0.00           H  
HETATM  122  H45 UNL     1      -6.054   3.600   0.524  1.00  0.00           H  
HETATM  123  H46 UNL     1      -6.292   2.831   2.836  1.00  0.00           H  
HETATM  124  H47 UNL     1      -9.338   2.597   2.853  1.00  0.00           H  
HETATM  125  H48 UNL     1      -8.216   1.346   3.457  1.00  0.00           H  
HETATM  126  H49 UNL     1      -9.168   3.571   4.673  1.00  0.00           H  
HETATM  127  H50 UNL     1      -8.103   4.817   3.062  1.00  0.00           H  
HETATM  128  H51 UNL     1      -6.477   6.102   2.141  1.00  0.00           H  
HETATM  129  H52 UNL     1      -8.002   5.869   0.646  1.00  0.00           H  
HETATM  130  H53 UNL     1     -10.219   4.723   0.492  1.00  0.00           H  
HETATM  131  H54 UNL     1      -7.850   4.492  -1.155  1.00  0.00           H  
HETATM  132  H55 UNL     1      -9.682   3.407  -1.287  1.00  0.00           H  
HETATM  133  H56 UNL     1      -1.859  -0.747  -0.960  1.00  0.00           H  
HETATM  134  H57 UNL     1      -1.646  -2.105  -2.321  1.00  0.00           H  
HETATM  135  H58 UNL     1      -4.686  -3.659  -4.064  1.00  0.00           H  
HETATM  136  H59 UNL     1      -1.735  -3.698  -4.901  1.00  0.00           H  
HETATM  137  H60 UNL     1      -3.120  -4.428  -5.722  1.00  0.00           H  
HETATM  138  H61 UNL     1      -2.420  -1.851  -5.843  1.00  0.00           H  
HETATM  139  H62 UNL     1      -4.509  -5.675  -3.180  1.00  0.00           H  
HETATM  140  H63 UNL     1      -2.706  -6.868  -3.822  1.00  0.00           H  
HETATM  141  H64 UNL     1      -3.599  -4.913  -1.006  1.00  0.00           H  
HETATM  142  H65 UNL     1      -2.469  -6.676  -0.524  1.00  0.00           H  
HETATM  143  H66 UNL     1      -1.117  -4.280  -2.719  1.00  0.00           H  
HETATM  144  H67 UNL     1      -0.633  -5.239  -0.708  1.00  0.00           H  
HETATM  145  H68 UNL     1       0.750   1.694   0.814  1.00  0.00           H  
HETATM  146  H69 UNL     1      -0.097   0.560  -0.368  1.00  0.00           H  
HETATM  147  H70 UNL     1       1.480   1.223  -0.726  1.00  0.00           H  
HETATM  148  H71 UNL     1       1.678  -0.760  -1.311  1.00  0.00           H  
HETATM  149  H72 UNL     1       3.046  -1.416  -0.436  1.00  0.00           H  
HETATM  150  H73 UNL     1       1.397  -2.211  -0.360  1.00  0.00           H  
HETATM  151  H74 UNL     1       2.035   0.988   2.288  1.00  0.00           H  
HETATM  152  H75 UNL     1       3.673   0.450  -0.240  1.00  0.00           H  
HETATM  153  H76 UNL     1       3.017   1.975   0.317  1.00  0.00           H  
HETATM  154  H77 UNL     1       4.671   2.578   1.687  1.00  0.00           H  
HETATM  155  H78 UNL     1       5.436   1.717   0.301  1.00  0.00           H  
HETATM  156  H79 UNL     1       6.536   1.909   3.644  1.00  0.00           H  
HETATM  157  H80 UNL     1       4.843   2.244   3.552  1.00  0.00           H  
HETATM  158  H81 UNL     1       5.424   0.781   4.422  1.00  0.00           H  
HETATM  159  H82 UNL     1       8.655  -1.860  -0.102  1.00  0.00           H  
HETATM  160  H83 UNL     1       6.554   0.065  -1.072  1.00  0.00           H  
HETATM  161  H84 UNL     1       7.100  -1.493  -1.673  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   77
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7    8   76
CONECT    7   88
CONECT    8    9    9   10
CONECT   10   11   89   90
CONECT   11   12   13   74
CONECT   12   91   92   93
CONECT   13   14   14   76
CONECT   14   15   94
CONECT   15   16   95   96
CONECT   16   17   74   97
CONECT   17   18   19   71
CONECT   18   98   99  100
CONECT   19   20  101  102
CONECT   20   21  103  104
CONECT   21   22   68  105
CONECT   22   23
CONECT   23   24   55  106
CONECT   24   25
CONECT   25   26   29  107
CONECT   26   27   27   28
CONECT   28  108
CONECT   29   30   31  109
CONECT   30  110
CONECT   31   32   55  111
CONECT   32   33
CONECT   33   34   42  112
CONECT   34   35
CONECT   35   36   38  113
CONECT   36   37  114  115
CONECT   37  116
CONECT   38   39   40  117
CONECT   39  118
CONECT   40   41   42  119
CONECT   41  120
CONECT   42   43  121
CONECT   43   44
CONECT   44   45   53  122
CONECT   45   46
CONECT   46   47   49  123
CONECT   47   48  124  125
CONECT   48  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52   53  129
CONECT   52  130
CONECT   53   54  131
CONECT   54  132
CONECT   55   56  133
CONECT   56   57
CONECT   57   58   66  134
CONECT   58   59
CONECT   59   60   62  135
CONECT   60   61  136  137
CONECT   61  138
CONECT   62   63   64  139
CONECT   63  140
CONECT   64   65   66  141
CONECT   65  142
CONECT   66   67  143
CONECT   67  144
CONECT   68   69   70   71
CONECT   69  145  146  147
CONECT   70  148  149  150
CONECT   71   72  151
CONECT   72   73  152  153
CONECT   73   74  154  155
CONECT   74   75
CONECT   75  156  157  158
CONECT   76   77  159
CONECT   77  160  161
END
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SMILES for HMDB0038976 (Camellioside A)

CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O
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INCHI for HMDB0038976 (Camellioside A)

InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-Camellioside aHMDB
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]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Camellioside aMeSH
Chemical FormulaC53H84O24
Average Molecular Weight1105.2197
Monoisotopic Molecular Weight1104.535253616
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]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-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]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number380303-64-0
SMILES
CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O
InChI Identifier
InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)
InChI KeyVSPSMYBTMQXXMU-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
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Point226 - 229 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018462
KNApSAcK IDC00029894
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73816495
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873191
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.