Hmdb loader

Showing metabocard for Campesterol 6'-(9Z-octadecenoyl)-glucoside (HMDB0036292)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:24:59 UTC
Update Date2022-03-07 02:54:51 UTC
HMDB IDHMDB0036292
Secondary Accession Numbers
  • HMDB36292
Metabolite Identification
Common NameCampesterol 6'-(9Z-octadecenoyl)-glucoside
DescriptionCampesterol 6'-(9Z-octadecenoyl)-glucoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Campesterol 6'-(9Z-octadecenoyl)-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Campesterol 6'-(9Z-octadecenoyl)-glucoside is found in fruits and is a constituent of peach seeds.
Structure
Data?1589395004
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)


  Mrv1652305132019112D          

 64 68  0  0  0  0            999 V2000
10004.6156 9999.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4747 9997.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.752310000.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0474 9996.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.047410000.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6157 9997.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6157 9999.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.0387 9999.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10005.3271 9998.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10006.7523 9998.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.7590 9997.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.6135 9998.8673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.6135 9998.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3280 9997.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0425 9998.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9012 9999.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1867 9998.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1867 9998.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.9012 9997.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.040810000.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10005.3263 9999.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10001.0454 9999.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.7599 9998.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10007.539910001.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10010.400610001.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.255610000.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10000.331810001.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.045010001.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.331810000.5143    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 HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

HMDB0036292
     RDKit          3D
Campesterol 6'-(9Z-octadecenoyl)-glucoside
149153  0  0  0  0  0  0  0  0999 V2000
   17.6915    4.1443    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3970    4.9409    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    4.7640   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4315    3.3129   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5020    2.7947    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697    1.3243    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210    1.0654   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -0.4387   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427   -0.8516    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -1.3892   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6319   -1.6296   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -3.0826   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991   -3.6045   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -3.2664   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -1.9278   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -1.0914    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.2618    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    0.2635   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    1.0588    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -0.4755   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.4958   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.8694   -0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1199   -0.8920   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.9406   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8844   -1.9002   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.8640   -0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6663   -0.5497   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.6495   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.5723   -0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3327   -2.3481   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -2.5509    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.9911    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -2.6115    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6712    0.0804   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    0.7535   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146   -0.1226    0.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4131   -1.1105   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -0.8522    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8595   -1.4474    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7128   -0.2005    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6524    0.6135    1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0334    1.0152    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9754   -0.1317    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1059    2.0604   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5281    2.4794   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1775    3.1178    0.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3443    4.3248    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5979    3.5177    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6525    4.5012   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1559    4.2408    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -3.0399   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -3.2106   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2091   -4.2750   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -3.3443    0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1580   -4.3255   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.0317    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0039   -1.6928    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675    4.1541    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4664    3.1110    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3934    4.6055    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6596    6.0155    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    4.6363    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7793    5.3694   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3667    5.2124   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    2.7437   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742    3.1357   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    2.8270    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5576    3.3399    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1165    0.7657    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5092    1.0525    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    1.5824   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520    1.4451   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319   -0.7108   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2651   -0.9355   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681   -0.7131    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446   -1.6856    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570   -1.0812   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -1.2085   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933   -3.7016   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1772   -3.3157   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052   -3.3576    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510   -4.7454   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   -3.8126   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -3.8534   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -1.3125   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -2.1384   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100   -0.9388    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -1.6196    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872    0.7701   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    0.8465    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.1611   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    0.5335   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0425    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)


  Mrv1652305132019112D          

 64 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036292

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1

> <INCHI_KEY>
SZVZHAIFWPRDNE-GGYDOACWSA-N

> <FORMULA>
C52H90O7

> <MOLECULAR_WEIGHT>
827.285

> <EXACT_MASS>
826.668655238

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
103.4293883587787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
13.077342057000001

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
241.48840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

HMDB0036292
     RDKit          3D
Campesterol 6'-(9Z-octadecenoyl)-glucoside
149153  0  0  0  0  0  0  0  0999 V2000
   17.6915    4.1443    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3970    4.9409    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    4.7640   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4315    3.3129   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5020    2.7947    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697    1.3243    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210    1.0654   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -0.4387   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427   -0.8516    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -1.3892   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6319   -1.6296   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -3.0826   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991   -3.6045   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -3.2664   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -1.9278   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -1.0914    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.2618    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    0.2635   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    1.0588    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -0.4755   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.4958   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.8694   -0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1199   -0.8920   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.9406   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8844   -1.9002   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.8640   -0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6663   -0.5497   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.6495   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.5723   -0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3327   -2.3481   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -2.5509    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.9911    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -2.6115    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454   -1.7484    0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9343   -0.8158   -0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6712    0.0804   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    0.7535   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146   -0.1226    0.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4131   -1.1105   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -0.8522    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8595   -1.4474    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7128   -0.2005    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6524    0.6135    1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0334    1.0152    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9754   -0.1317    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1059    2.0604   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5281    2.4794   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1775    3.1178    0.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3443    4.3248    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5979    3.5177    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1559    4.2408    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -3.0399   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -3.2106   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2091   -4.2750   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -3.3443    0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1580   -4.3255   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.0317    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0039   -1.6928    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675    4.1541    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4664    3.1110    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3934    4.6055    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6596    6.0155    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    4.6363    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7793    5.3694   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3667    5.2124   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    2.7437   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742    3.1357   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    2.8270    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5576    3.3399    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1165    0.7657    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5092    1.0525    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    1.5824   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520    1.4451   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319   -0.7108   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2651   -0.9355   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681   -0.7131    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446   -1.6856    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570   -1.0812   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -1.2085   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933   -3.7016   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1772   -3.3157   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052   -3.3576    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510   -4.7454   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   -3.8126   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -3.8534   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -1.3125   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -2.1384   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52139  1  0
 52140  1  0
 52141  1  0
 53142  1  0
 53143  1  0
 54144  1  6
 55145  1  0
 56146  1  1
 57147  1  0
 58148  1  6
 59149  1  0
M  END
Download

PDB for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  C   UNK     0    8675.2828666.101   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8671.2868662.237   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8679.2718668.427   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8668.6228660.697   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8668.6228666.857   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8665.9498662.237   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8665.9498665.317   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0    8677.9398666.101   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8676.6118663.796   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0    8679.2718663.796   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0    8669.9508661.466   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0    8675.2798664.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8675.2798663.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.6128662.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.9468663.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8673.9498665.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.6158664.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8672.6158663.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.9498662.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8677.9438667.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8676.6098666.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.6098665.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8677.9438664.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.6188665.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.2848664.546   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.2848663.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.6188662.236   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8669.9528663.006   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8669.9528664.546   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8679.2778666.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8679.2778665.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8680.7418664.864   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8681.6468666.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8680.7418667.356   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8680.7418668.896   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8682.0778669.666   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8679.4098669.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8683.4138668.896   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8684.7498669.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8686.0818668.896   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8684.7498671.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8687.4138669.666   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8686.0818667.356   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0    8682.0778668.126   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0    8663.2858669.935   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8664.6208669.167   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8665.9528669.935   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8667.2868669.167   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0    8668.6178669.935   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    8667.2868667.627   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0    8661.9538669.163   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8660.6188669.931   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8659.2858669.158   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8655.0788669.156   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8656.6178669.156   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8657.9528669.924   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8651.0778669.924   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8652.4118669.156   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8653.7438669.924   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8649.7448669.152   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8648.4098669.920   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8647.0778669.148   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8645.7438669.914   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8644.4118669.141   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   18   28                                                       
CONECT    3   30                                                            
CONECT    4   27                                                            
CONECT    5   24   50                                                       
CONECT    6   26                                                            
CONECT    7   25                                                            
CONECT    8   23                                                            
CONECT    9   22                                                            
CONECT   10   31                                                            
CONECT   11   28                                                            
CONECT   12   13   16   22    1                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   23                                                       
CONECT   16   17   12                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18   13                                                       
CONECT   20   21   30                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   12    9                                             
CONECT   23   22   15    8   31                                             
CONECT   24   25   29    5                                                  
CONECT   25   24   26    7                                                  
CONECT   26   25   27    6                                                  
CONECT   27   26   28    4                                                  
CONECT   28   27   29    2   11                                             
CONECT   29   24   28                                                       
CONECT   30   31   34   20    3                                             
CONECT   31   30   32   23   10                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   35   44   30   33                                             
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   42   43                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   34                                                            
CONECT   45   46   51                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    5                                                       
CONECT   51   45   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   56                                                       
CONECT   54   55   59                                                       
CONECT   55   54   56                                                       
CONECT   56   55   53                                                       
CONECT   57   58   60                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END
Download

3D PDB for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

COMPND    HMDB0036292
HETATM    1  C1  UNL     1      17.691   4.144   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.397   4.941   1.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.731   4.764  -0.068  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.432   3.313  -0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.502   2.795   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.170   1.324   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.521   1.065  -0.825  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.247  -0.439  -0.950  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.343  -0.852   0.100  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.161  -1.389  -0.097  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.632  -1.630  -1.454  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.375  -3.083  -1.595  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.299  -3.604  -0.725  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.902  -3.266  -0.975  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.324  -1.928  -0.993  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.388  -1.091   0.236  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.767   0.262   0.034  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.334   0.263  -0.312  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.575   1.059   0.362  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.707  -0.475  -1.262  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.359  -0.496  -1.617  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.430  -0.869  -0.455  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.120  -0.892  -0.851  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.357  -1.941  -0.392  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.884  -1.900  -1.025  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.911  -1.864  -0.088  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.666  -0.550  -0.213  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.744  -0.649  -1.272  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.867  -1.572  -0.833  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.333  -2.348  -2.047  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.245  -2.551   0.091  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.898  -2.991   1.135  1.00  0.00           C  
HETATM   33  C29 UNL     1      -6.270  -2.612   1.539  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.945  -1.748   0.519  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.934  -0.816  -0.150  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.671   0.080  -1.116  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.874   0.753  -0.587  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.815  -0.123   0.224  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.413  -1.111  -0.692  1.00  0.00           C  
HETATM   40  C36 UNL     1      -7.893  -0.852   1.205  1.00  0.00           C  
HETATM   41  C37 UNL     1      -8.860  -1.447   2.164  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.713  -0.201   2.463  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.652   0.614   1.162  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.033   1.015   0.853  1.00  0.00           C  
HETATM   45  C41 UNL     1     -11.975  -0.132   0.576  1.00  0.00           C  
HETATM   46  C42 UNL     1     -11.106   2.060  -0.263  1.00  0.00           C  
HETATM   47  C43 UNL     1     -12.528   2.479  -0.545  1.00  0.00           C  
HETATM   48  C44 UNL     1     -13.178   3.118   0.688  1.00  0.00           C  
HETATM   49  C45 UNL     1     -12.344   4.325   1.044  1.00  0.00           C  
HETATM   50  C46 UNL     1     -14.598   3.518   0.327  1.00  0.00           C  
HETATM   51  C47 UNL     1     -14.653   4.501  -0.807  1.00  0.00           C  
HETATM   52  C48 UNL     1     -15.156   4.241   1.558  1.00  0.00           C  
HETATM   53  C49 UNL     1      -2.841  -3.040  -0.196  1.00  0.00           C  
HETATM   54  C50 UNL     1       1.071  -3.211  -0.799  1.00  0.00           C  
HETATM   55  O5  UNL     1       0.209  -4.275  -0.495  1.00  0.00           O  
HETATM   56  C51 UNL     1       2.281  -3.344   0.081  1.00  0.00           C  
HETATM   57  O6  UNL     1       3.158  -4.325  -0.381  1.00  0.00           O  
HETATM   58  C52 UNL     1       2.939  -2.032   0.306  1.00  0.00           C  
HETATM   59  O7  UNL     1       3.004  -1.693   1.666  1.00  0.00           O  
HETATM   60  H1  UNL     1      18.068   4.154   0.234  1.00  0.00           H  
HETATM   61  H2  UNL     1      17.466   3.111   1.622  1.00  0.00           H  
HETATM   62  H3  UNL     1      18.393   4.606   1.989  1.00  0.00           H  
HETATM   63  H4  UNL     1      16.660   6.015   1.417  1.00  0.00           H  
HETATM   64  H5  UNL     1      15.733   4.636   2.094  1.00  0.00           H  
HETATM   65  H6  UNL     1      14.779   5.369  -0.005  1.00  0.00           H  
HETATM   66  H7  UNL     1      16.367   5.212  -0.867  1.00  0.00           H  
HETATM   67  H8  UNL     1      16.408   2.744  -0.276  1.00  0.00           H  
HETATM   68  H9  UNL     1      15.074   3.136  -1.359  1.00  0.00           H  
HETATM   69  H10 UNL     1      14.978   2.827   1.735  1.00  0.00           H  
HETATM   70  H11 UNL     1      13.558   3.340   0.789  1.00  0.00           H  
HETATM   71  H12 UNL     1      15.117   0.766   0.646  1.00  0.00           H  
HETATM   72  H13 UNL     1      13.509   1.053   1.344  1.00  0.00           H  
HETATM   73  H14 UNL     1      12.526   1.582  -0.807  1.00  0.00           H  
HETATM   74  H15 UNL     1      14.052   1.445  -1.696  1.00  0.00           H  
HETATM   75  H16 UNL     1      13.032  -0.711  -1.978  1.00  0.00           H  
HETATM   76  H17 UNL     1      14.265  -0.935  -0.746  1.00  0.00           H  
HETATM   77  H18 UNL     1      12.668  -0.713   1.138  1.00  0.00           H  
HETATM   78  H19 UNL     1      10.545  -1.686   0.774  1.00  0.00           H  
HETATM   79  H20 UNL     1       9.657  -1.081  -1.548  1.00  0.00           H  
HETATM   80  H21 UNL     1      11.245  -1.208  -2.274  1.00  0.00           H  
HETATM   81  H22 UNL     1      11.293  -3.702  -1.392  1.00  0.00           H  
HETATM   82  H23 UNL     1      10.177  -3.316  -2.693  1.00  0.00           H  
HETATM   83  H24 UNL     1       9.505  -3.358   0.376  1.00  0.00           H  
HETATM   84  H25 UNL     1       9.351  -4.745  -0.688  1.00  0.00           H  
HETATM   85  H26 UNL     1       7.546  -3.813  -1.940  1.00  0.00           H  
HETATM   86  H27 UNL     1       7.300  -3.853  -0.181  1.00  0.00           H  
HETATM   87  H28 UNL     1       7.469  -1.312  -1.912  1.00  0.00           H  
HETATM   88  H29 UNL     1       6.168  -2.138  -1.097  1.00  0.00           H  
HETATM   89  H30 UNL     1       8.410  -0.939   0.571  1.00  0.00           H  
HETATM   90  H31 UNL     1       6.882  -1.620   1.115  1.00  0.00           H  
HETATM   91  H32 UNL     1       7.387   0.770  -0.762  1.00  0.00           H  
HETATM   92  H33 UNL     1       6.971   0.847   0.961  1.00  0.00           H  
HETATM   93  H34 UNL     1       3.182  -1.161  -2.488  1.00  0.00           H  
HETATM   94  H35 UNL     1       3.106   0.534  -1.987  1.00  0.00           H  
HETATM   95  H36 UNL     1       2.503   0.043   0.232  1.00  0.00           H  
HETATM   96  H37 UNL     1       0.280  -1.958   0.720  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.448  -1.872   0.916  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.996   0.278  -0.501  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.156  -0.268   0.738  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.043   0.351  -1.549  1.00  0.00           H  
HETATM  101  H42 UNL     1      -3.262  -1.122  -2.155  1.00  0.00           H  
HETATM  102  H43 UNL     1      -4.558  -3.118  -2.299  1.00  0.00           H  
HETATM  103  H44 UNL     1      -6.290  -2.868  -1.885  1.00  0.00           H  
HETATM  104  H45 UNL     1      -5.440  -1.727  -2.947  1.00  0.00           H  
HETATM  105  H46 UNL     1      -4.366  -3.721   1.779  1.00  0.00           H  
HETATM  106  H47 UNL     1      -6.859  -3.572   1.621  1.00  0.00           H  
HETATM  107  H48 UNL     1      -6.296  -2.094   2.518  1.00  0.00           H  
HETATM  108  H49 UNL     1      -7.367  -2.416  -0.238  1.00  0.00           H  
HETATM  109  H50 UNL     1      -5.473  -0.169   0.620  1.00  0.00           H  
HETATM  110  H51 UNL     1      -5.963   0.877  -1.428  1.00  0.00           H  
HETATM  111  H52 UNL     1      -6.917  -0.459  -2.079  1.00  0.00           H  
HETATM  112  H53 UNL     1      -8.393   1.224  -1.453  1.00  0.00           H  
HETATM  113  H54 UNL     1      -7.560   1.614   0.055  1.00  0.00           H  
HETATM  114  H55 UNL     1     -10.205  -0.712  -1.358  1.00  0.00           H  
HETATM  115  H56 UNL     1      -9.753  -2.058  -0.264  1.00  0.00           H  
HETATM  116  H57 UNL     1      -8.601  -1.392  -1.436  1.00  0.00           H  
HETATM  117  H58 UNL     1      -7.308  -0.080   1.758  1.00  0.00           H  
HETATM  118  H59 UNL     1      -9.474  -2.258   1.763  1.00  0.00           H  
HETATM  119  H60 UNL     1      -8.341  -1.812   3.067  1.00  0.00           H  
HETATM  120  H61 UNL     1      -9.220   0.311   3.304  1.00  0.00           H  
HETATM  121  H62 UNL     1     -10.730  -0.452   2.757  1.00  0.00           H  
HETATM  122  H63 UNL     1      -9.097   1.560   1.444  1.00  0.00           H  
HETATM  123  H64 UNL     1     -11.430   1.544   1.745  1.00  0.00           H  
HETATM  124  H65 UNL     1     -12.317  -0.188  -0.473  1.00  0.00           H  
HETATM  125  H66 UNL     1     -12.944  -0.003   1.155  1.00  0.00           H  
HETATM  126  H67 UNL     1     -11.584  -1.111   0.951  1.00  0.00           H  
HETATM  127  H68 UNL     1     -10.723   1.653  -1.218  1.00  0.00           H  
HETATM  128  H69 UNL     1     -10.564   2.935   0.106  1.00  0.00           H  
HETATM  129  H70 UNL     1     -12.528   3.230  -1.385  1.00  0.00           H  
HETATM  130  H71 UNL     1     -13.135   1.606  -0.781  1.00  0.00           H  
HETATM  131  H72 UNL     1     -13.250   2.361   1.467  1.00  0.00           H  
HETATM  132  H73 UNL     1     -12.978   5.076   1.560  1.00  0.00           H  
HETATM  133  H74 UNL     1     -11.488   3.985   1.671  1.00  0.00           H  
HETATM  134  H75 UNL     1     -11.927   4.729   0.081  1.00  0.00           H  
HETATM  135  H76 UNL     1     -15.222   2.624   0.126  1.00  0.00           H  
HETATM  136  H77 UNL     1     -14.904   3.985  -1.771  1.00  0.00           H  
HETATM  137  H78 UNL     1     -15.438   5.274  -0.620  1.00  0.00           H  
HETATM  138  H79 UNL     1     -13.691   5.041  -0.911  1.00  0.00           H  
HETATM  139  H80 UNL     1     -15.006   5.311   1.423  1.00  0.00           H  
HETATM  140  H81 UNL     1     -14.597   3.906   2.477  1.00  0.00           H  
HETATM  141  H82 UNL     1     -16.254   4.071   1.665  1.00  0.00           H  
HETATM  142  H83 UNL     1      -2.571  -3.767   0.593  1.00  0.00           H  
HETATM  143  H84 UNL     1      -2.788  -3.519  -1.196  1.00  0.00           H  
HETATM  144  H85 UNL     1       1.309  -3.223  -1.883  1.00  0.00           H  
HETATM  145  H86 UNL     1      -0.387  -4.432  -1.268  1.00  0.00           H  
HETATM  146  H87 UNL     1       1.909  -3.700   1.088  1.00  0.00           H  
HETATM  147  H88 UNL     1       4.007  -4.187   0.099  1.00  0.00           H  
HETATM  148  H89 UNL     1       4.030  -2.150   0.011  1.00  0.00           H  
HETATM  149  H90 UNL     1       2.538  -2.329   2.245  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   93   94
CONECT   22   23   58   95
CONECT   23   24
CONECT   24   25   54   96
CONECT   25   26
CONECT   26   27   53   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30   31   35
CONECT   30  102  103  104
CONECT   31   32   32   53
CONECT   32   33  105
CONECT   33   34  106  107
CONECT   34   35   40  108
CONECT   35   36  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39   40   43
CONECT   39  114  115  116
CONECT   40   41  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122
CONECT   44   45   46  123
CONECT   45  124  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49   50  131
CONECT   49  132  133  134
CONECT   50   51   52  135
CONECT   51  136  137  138
CONECT   52  139  140  141
CONECT   53  142  143
CONECT   54   55   56  144
CONECT   55  145
CONECT   56   57   58  146
CONECT   57  147
CONECT   58   59  148
CONECT   59  149
END
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SMILES for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C
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INCHI for HMDB0036292 (Campesterol 6'-(9Z-octadecenoyl)-glucoside)

InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H90O7
Average Molecular Weight827.285
Monoisotopic Molecular Weight826.668655238
IUPAC Name[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z)-octadec-9-enoate
Traditional Name[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z)-octadec-9-enoate
CAS Registry Number87168-08-9
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C
InChI Identifier
InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
InChI KeySZVZHAIFWPRDNE-GGYDOACWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ergostane-skeleton
  • Steroidal glycoside
  • Diterpenoid
  • Saccharolipid
  • Terpene glycoside
  • Delta-5-steroid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.2e-05 g/LALOGPS
logP9.31ALOGPS
logP13.08ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity241.49 m³·mol⁻¹ChemAxon
Polarizability103.43 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-308.25730932474
DeepCCS[M+Na]+282.03230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Campesterol 6'-(9Z-octadecenoyl)-glucoside[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C3852.8Standard polar33892256
Campesterol 6'-(9Z-octadecenoyl)-glucoside[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C5819.3Standard non polar33892256
Campesterol 6'-(9Z-octadecenoyl)-glucoside[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](C)C(C)C5993.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 10V, Positive-QTOFsplash10-004j-9020002170-ddc3ff323c718e3c62f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 20V, Positive-QTOFsplash10-0a4i-9033000000-026f34a94446fc8672da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 40V, Positive-QTOFsplash10-0a4m-9510000000-db7707cf05aa4522cd5d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 10V, Negative-QTOFsplash10-004i-0010010090-b8e326ae13af75c199492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 20V, Negative-QTOFsplash10-01u1-0343290040-7a51618de8db3a7ae6782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Campesterol 6'-(9Z-octadecenoyl)-glucoside 40V, Negative-QTOFsplash10-06si-3095110020-62ab4d0905f3c07d16132021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB015158
KNApSAcK IDNot Available
Chemspider ID103885025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132521807
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.