Hmdb loader

Showing metabocard for Camelliasaponin A1 (HMDB0030498)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:11 UTC
Update Date2022-03-07 02:52:34 UTC
HMDB IDHMDB0030498
Secondary Accession Numbers
  • HMDB30498
Metabolite Identification
Common NameCamelliasaponin A1
DescriptionCamelliasaponin A1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Camelliasaponin A1.
Structure
Data?1563861994
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030498 (Camelliasaponin A1)


  Mrv0541 02241209282D          

 83 91  0  0  0  0            999 V2000
    2.5004   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0718   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.8563    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 HMDB0030498 (Camelliasaponin A1)

HMDB0030498
     RDKit          3D
Camelliasaponin A1
175183  0  0  0  0  0  0  0  0999 V2000
  -12.1774    1.6074    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5204    2.5923    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8601    2.6884   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2640    3.7018   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7207    1.8089   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0968    1.9150   -2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3138    0.8504   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    0.0331   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -1.4010   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680   -2.4583   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438   -2.7254   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3111   -3.7648   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -2.1916    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.7729   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.3227    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6187   -0.7554    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.2282    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.3067    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.5168    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.0814   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -0.9830   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.0323   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2732   -2.3694   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1993   -3.1024   -4.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043   -1.7851   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788   -2.8503   -1.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2142    3.1442   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.2734   -2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042    1.9308   -2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    2.2741   -3.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -0.2205   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.4358   -1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.0492    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8779    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.2178    2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -0.7649    3.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.1494    3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.8117    3.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -4.1897    3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -2.6863    4.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -3.5936    3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.5254    4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -1.9776    4.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030498 (Camelliasaponin A1)


  Mrv0541 02241209282D          

 83 91  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030498

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10-

> <INCHI_KEY>
HEZVPSGPLFBHPM-VROXFSQNSA-N

> <FORMULA>
C58H92O25

> <MOLECULAR_WEIGHT>
1189.3361

> <EXACT_MASS>
1188.592768494

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
125.11430960752753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.25904832433333297

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.898666819083344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2940518045264673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428834704

> <JCHEM_POLAR_SURFACE_AREA>
400.43000000000006

> <JCHEM_REFRACTIVITY>
284.1009

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030498 (Camelliasaponin A1)

HMDB0030498
     RDKit          3D
Camelliasaponin A1
175183  0  0  0  0  0  0  0  0999 V2000
  -12.1774    1.6074    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5204    2.5923    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8601    2.6884   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2640    3.7018   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7207    1.8089   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0968    1.9150   -2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3138    0.8504   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    0.0331   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -1.4010   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680   -2.4583   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438   -2.7254   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3111   -3.7648   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -2.1916    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.7729   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.3227    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.1229    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -0.7554    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.2282    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.3067    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.5168    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.0814   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -0.9830   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.0323   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.2999   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.5783   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -1.9951   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -2.3694   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -3.8547   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -4.4405   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -4.6521   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.7365   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.7715   -1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.1889   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -3.4105   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400   -3.2943   -3.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -2.3974   -3.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993   -3.1024   -4.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043   -1.7851   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788   -2.8503   -1.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -1.1704   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    0.0659   -1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    1.1362   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    2.0172   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    2.9814   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    2.6002    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    3.6249    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5211    3.2362    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    4.5581    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2142    3.1442   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.2734   -2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042    1.9308   -2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    2.2741   -3.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -0.2205   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.4358   -1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.0492    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8779    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.2178    2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -0.7649    3.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.1494    3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.8117    3.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -4.1897    3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -2.6863    4.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -3.5936    3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.5254    4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -1.9776    4.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.5828    3.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.6158    3.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.3885   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.9760   -2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.3756   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.3018   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    2.6363   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.5078   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    1.4499    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    2.0981    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    1.0111   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    1.0369   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.9822    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5975    1.4634    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545    2.3701    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.1181    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6394   -0.5068    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680   -0.4997    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8717    1.7347    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0030498 (Camelliasaponin A1)

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       4.667  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.667  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335  -4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666  -3.465   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.001  -4.235   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.333  -3.465   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.667  -4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.002  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.002  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.335  -1.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.335   0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.002   1.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.002   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.335  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.667   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.337   1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.337   2.695   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.666   0.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.666   2.695   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.666   3.465   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.667   0.385   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.667  -1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.333  -1.925   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.333   1.155   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.001   0.385   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.669   1.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.669   2.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.335   3.465   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.335   5.005   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.004   2.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.004   1.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.336   0.385   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.660   4.646   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.669   3.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.681   4.646   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.322  -5.416   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.666  -4.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.657  -5.416   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.002  -2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.337  -1.925   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.669  -1.155   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.404  -0.616   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.286   0.069   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.004  -1.925   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.001   5.005   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.001   3.465   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.667   3.465   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.667   5.005   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.001   3.465   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.671   1.155   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.671   2.695   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.005   0.385   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.337   1.155   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.337   2.695   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.005  -1.155   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -7.335  -4.235   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -7.335  -5.775   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -8.669  -3.465   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -11.336   1.155   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -12.671   0.385   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -14.003   1.155   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -14.003   2.695   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -12.671   3.465   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -11.336   2.695   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -12.671   5.005   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -14.003   5.775   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -15.337   3.465   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -15.337   0.385   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -12.671  -1.155   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       5.437  -3.260   0.000  0.00  0.00           C+0
CONECT    1    2   19   50   83                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   47                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   19                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   69                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   38                                                       
CONECT   19    1    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   44                                                       
CONECT   25   26                                                            
CONECT   26   25   27   33                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   14   29   31                                                  
CONECT   31   11   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   26   32   34                                                  
CONECT   34   33   59                                                       
CONECT   35   36   72                                                       
CONECT   36   16   35   37                                                  
CONECT   37   36   38   62                                                  
CONECT   38   18   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41   44                                                       
CONECT   41   40   42   53                                                  
CONECT   42   41   63                                                       
CONECT   43   44                                                            
CONECT   44   24   40   43   45                                             
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47    4    9   46   48                                             
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50    1   22   49   51                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   23   41   52   54                                             
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   52                                                            
CONECT   57   58                                                            
CONECT   58   27   57   59                                                  
CONECT   59   34   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   37                                                            
CONECT   63   42   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   13   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   35   73   77                                                  
CONECT   73   72   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   72   76                                                       
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   73                                                            
CONECT   83    1                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  182    0
END
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3D PDB for HMDB0030498 (Camelliasaponin A1)

COMPND    HMDB0030498
HETATM    1  C1  UNL     1     -12.177   1.607   1.345  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.520   2.592   0.301  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.860   2.688  -0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.264   3.702  -1.819  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.721   1.809  -1.103  1.00  0.00           C  
HETATM    6  O1  UNL     1     -10.097   1.915  -2.190  1.00  0.00           O  
HETATM    7  O2  UNL     1     -10.314   0.850  -0.185  1.00  0.00           O  
HETATM    8  C6  UNL     1      -9.226   0.033  -0.500  1.00  0.00           C  
HETATM    9  C7  UNL     1      -9.684  -1.401  -0.560  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.668  -2.458  -0.562  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.244  -2.725  -2.015  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.311  -3.765  -0.095  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.390  -2.192   0.190  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.042  -0.773  -0.176  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.716  -0.323   0.214  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.981  -1.123   0.921  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.619  -0.755   1.366  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.107   0.228   0.299  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.614   0.307   0.299  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.018   0.517   1.649  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.125  -1.081  -0.155  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.308  -0.983  -1.445  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.762   0.032  -1.234  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.691  -0.300  -0.292  1.00  0.00           O  
HETATM   25  C22 UNL     1       2.945  -0.578  -0.644  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.115  -1.995  -0.522  1.00  0.00           O  
HETATM   27  C23 UNL     1       4.273  -2.369  -1.260  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.351  -3.855  -1.078  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.507  -4.441  -0.301  1.00  0.00           O  
HETATM   30  O6  UNL     1       5.286  -4.652  -1.705  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.518  -1.737  -0.782  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.504  -1.772  -1.780  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.744  -2.189  -1.316  1.00  0.00           C  
HETATM   34  O8  UNL     1       7.980  -3.411  -1.946  1.00  0.00           O  
HETATM   35  C27 UNL     1       8.140  -3.294  -3.314  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.292  -2.397  -3.675  1.00  0.00           C  
HETATM   37  O9  UNL     1      10.199  -3.102  -4.430  1.00  0.00           O  
HETATM   38  C29 UNL     1       9.904  -1.785  -2.425  1.00  0.00           C  
HETATM   39  O10 UNL     1      10.479  -2.850  -1.730  1.00  0.00           O  
HETATM   40  C30 UNL     1       8.787  -1.170  -1.574  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.431   0.066  -1.982  1.00  0.00           O  
HETATM   42  C31 UNL     1       8.799   1.136  -1.264  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.752   2.017  -1.077  1.00  0.00           O  
HETATM   44  C32 UNL     1       8.036   2.981  -0.112  1.00  0.00           C  
HETATM   45  C33 UNL     1       7.513   2.600   1.246  1.00  0.00           C  
HETATM   46  O13 UNL     1       7.851   3.625   2.138  1.00  0.00           O  
HETATM   47  C34 UNL     1       9.521   3.236   0.004  1.00  0.00           C  
HETATM   48  O14 UNL     1       9.665   4.558   0.451  1.00  0.00           O  
HETATM   49  C35 UNL     1      10.214   3.144  -1.336  1.00  0.00           C  
HETATM   50  O15 UNL     1      10.002   4.273  -2.112  1.00  0.00           O  
HETATM   51  C36 UNL     1       9.804   1.931  -2.141  1.00  0.00           C  
HETATM   52  O16 UNL     1       9.161   2.274  -3.323  1.00  0.00           O  
HETATM   53  C37 UNL     1       5.326  -0.220  -0.555  1.00  0.00           C  
HETATM   54  O17 UNL     1       5.238   0.436  -1.769  1.00  0.00           O  
HETATM   55  C38 UNL     1       4.050  -0.049   0.225  1.00  0.00           C  
HETATM   56  O18 UNL     1       4.163  -0.878   1.345  1.00  0.00           O  
HETATM   57  C39 UNL     1       4.127  -0.218   2.547  1.00  0.00           C  
HETATM   58  O19 UNL     1       3.055  -0.765   3.292  1.00  0.00           O  
HETATM   59  C40 UNL     1       3.146  -2.149   3.171  1.00  0.00           C  
HETATM   60  C41 UNL     1       1.805  -2.812   3.474  1.00  0.00           C  
HETATM   61  O20 UNL     1       1.940  -4.190   3.342  1.00  0.00           O  
HETATM   62  C42 UNL     1       4.247  -2.686   4.060  1.00  0.00           C  
HETATM   63  O21 UNL     1       5.074  -3.594   3.363  1.00  0.00           O  
HETATM   64  C43 UNL     1       5.118  -1.525   4.447  1.00  0.00           C  
HETATM   65  O22 UNL     1       6.370  -1.978   4.903  1.00  0.00           O  
HETATM   66  C44 UNL     1       5.383  -0.583   3.307  1.00  0.00           C  
HETATM   67  O23 UNL     1       5.902   0.616   3.808  1.00  0.00           O  
HETATM   68  C45 UNL     1       0.185   1.388  -1.161  1.00  0.00           C  
HETATM   69  C46 UNL     1       0.179   1.976  -2.584  1.00  0.00           C  
HETATM   70  C47 UNL     1       0.992   2.376  -0.350  1.00  0.00           C  
HETATM   71  C48 UNL     1      -1.236   1.302  -0.736  1.00  0.00           C  
HETATM   72  C49 UNL     1      -1.827   2.636  -0.331  1.00  0.00           C  
HETATM   73  C50 UNL     1      -3.336   2.508  -0.593  1.00  0.00           C  
HETATM   74  C51 UNL     1      -3.929   1.450   0.295  1.00  0.00           C  
HETATM   75  C52 UNL     1      -4.149   2.098   1.636  1.00  0.00           C  
HETATM   76  C53 UNL     1      -5.311   1.011  -0.234  1.00  0.00           C  
HETATM   77  C54 UNL     1      -5.247   1.037  -1.779  1.00  0.00           C  
HETATM   78  C55 UNL     1      -6.382   1.982   0.126  1.00  0.00           C  
HETATM   79  C56 UNL     1      -7.597   1.463   0.812  1.00  0.00           C  
HETATM   80  O24 UNL     1      -8.655   2.370   0.614  1.00  0.00           O  
HETATM   81  C57 UNL     1      -8.070   0.118   0.476  1.00  0.00           C  
HETATM   82  C58 UNL     1      -8.639  -0.507   1.756  1.00  0.00           C  
HETATM   83  O25 UNL     1      -7.668  -0.500   2.769  1.00  0.00           O  
HETATM   84  H1  UNL     1     -12.872   1.735   2.223  1.00  0.00           H  
HETATM   85  H2  UNL     1     -12.314   0.584   0.988  1.00  0.00           H  
HETATM   86  H3  UNL     1     -11.170   1.831   1.750  1.00  0.00           H  
HETATM   87  H4  UNL     1     -13.366   3.280   0.460  1.00  0.00           H  
HETATM   88  H5  UNL     1     -11.407   4.302  -2.189  1.00  0.00           H  
HETATM   89  H6  UNL     1     -12.674   3.183  -2.725  1.00  0.00           H  
HETATM   90  H7  UNL     1     -13.005   4.402  -1.382  1.00  0.00           H  
HETATM   91  H8  UNL     1      -8.806   0.287  -1.519  1.00  0.00           H  
HETATM   92  H9  UNL     1     -10.241  -1.468  -1.550  1.00  0.00           H  
HETATM   93  H10 UNL     1     -10.541  -1.568   0.163  1.00  0.00           H  
HETATM   94  H11 UNL     1      -7.163  -2.962  -2.086  1.00  0.00           H  
HETATM   95  H12 UNL     1      -8.803  -3.538  -2.473  1.00  0.00           H  
HETATM   96  H13 UNL     1      -8.393  -1.812  -2.626  1.00  0.00           H  
HETATM   97  H14 UNL     1     -10.023  -4.052  -0.924  1.00  0.00           H  
HETATM   98  H15 UNL     1      -9.961  -3.522   0.767  1.00  0.00           H  
HETATM   99  H16 UNL     1      -8.569  -4.555   0.102  1.00  0.00           H  
HETATM  100  H17 UNL     1      -6.600  -2.833  -0.259  1.00  0.00           H  
HETATM  101  H18 UNL     1      -7.406  -2.409   1.248  1.00  0.00           H  
HETATM  102  H19 UNL     1      -7.106  -0.800  -1.284  1.00  0.00           H  
HETATM  103  H20 UNL     1      -5.388  -2.091   1.189  1.00  0.00           H  
HETATM  104  H21 UNL     1      -3.627  -0.273   2.368  1.00  0.00           H  
HETATM  105  H22 UNL     1      -2.950  -1.605   1.412  1.00  0.00           H  
HETATM  106  H23 UNL     1      -3.353  -0.311  -0.658  1.00  0.00           H  
HETATM  107  H24 UNL     1      -0.896   1.547   1.965  1.00  0.00           H  
HETATM  108  H25 UNL     1      -0.028   0.026   1.774  1.00  0.00           H  
HETATM  109  H26 UNL     1      -1.667   0.009   2.389  1.00  0.00           H  
HETATM  110  H27 UNL     1      -1.980  -1.779  -0.335  1.00  0.00           H  
HETATM  111  H28 UNL     1      -0.416  -1.499   0.585  1.00  0.00           H  
HETATM  112  H29 UNL     1       0.077  -2.012  -1.602  1.00  0.00           H  
HETATM  113  H30 UNL     1      -0.982  -0.702  -2.245  1.00  0.00           H  
HETATM  114  H31 UNL     1       1.365  -0.007  -2.199  1.00  0.00           H  
HETATM  115  H32 UNL     1       3.219  -0.442  -1.711  1.00  0.00           H  
HETATM  116  H33 UNL     1       4.148  -2.153  -2.337  1.00  0.00           H  
HETATM  117  H34 UNL     1       5.018  -5.303  -2.416  1.00  0.00           H  
HETATM  118  H35 UNL     1       5.892  -2.094   0.199  1.00  0.00           H  
HETATM  119  H36 UNL     1       7.619  -2.364  -0.221  1.00  0.00           H  
HETATM  120  H37 UNL     1       7.202  -2.925  -3.769  1.00  0.00           H  
HETATM  121  H38 UNL     1       8.340  -4.298  -3.725  1.00  0.00           H  
HETATM  122  H39 UNL     1       8.899  -1.563  -4.286  1.00  0.00           H  
HETATM  123  H40 UNL     1      11.036  -2.555  -4.521  1.00  0.00           H  
HETATM  124  H41 UNL     1      10.723  -1.084  -2.636  1.00  0.00           H  
HETATM  125  H42 UNL     1      10.453  -2.590  -0.770  1.00  0.00           H  
HETATM  126  H43 UNL     1       9.325  -0.994  -0.584  1.00  0.00           H  
HETATM  127  H44 UNL     1       9.344   0.973  -0.335  1.00  0.00           H  
HETATM  128  H45 UNL     1       7.532   3.916  -0.423  1.00  0.00           H  
HETATM  129  H46 UNL     1       6.396   2.467   1.229  1.00  0.00           H  
HETATM  130  H47 UNL     1       8.005   1.646   1.539  1.00  0.00           H  
HETATM  131  H48 UNL     1       8.164   3.236   3.009  1.00  0.00           H  
HETATM  132  H49 UNL     1       9.960   2.585   0.770  1.00  0.00           H  
HETATM  133  H50 UNL     1      10.152   4.607   1.316  1.00  0.00           H  
HETATM  134  H51 UNL     1      11.301   3.068  -1.139  1.00  0.00           H  
HETATM  135  H52 UNL     1       9.038   4.568  -2.046  1.00  0.00           H  
HETATM  136  H53 UNL     1      10.655   1.290  -2.387  1.00  0.00           H  
HETATM  137  H54 UNL     1       8.193   2.315  -3.137  1.00  0.00           H  
HETATM  138  H55 UNL     1       6.206   0.161  -0.006  1.00  0.00           H  
HETATM  139  H56 UNL     1       5.489  -0.136  -2.539  1.00  0.00           H  
HETATM  140  H57 UNL     1       3.943   1.015   0.497  1.00  0.00           H  
HETATM  141  H58 UNL     1       4.017   0.863   2.393  1.00  0.00           H  
HETATM  142  H59 UNL     1       3.403  -2.464   2.140  1.00  0.00           H  
HETATM  143  H60 UNL     1       1.413  -2.525   4.470  1.00  0.00           H  
HETATM  144  H61 UNL     1       1.112  -2.482   2.674  1.00  0.00           H  
HETATM  145  H62 UNL     1       2.705  -4.342   2.713  1.00  0.00           H  
HETATM  146  H63 UNL     1       3.793  -3.149   4.951  1.00  0.00           H  
HETATM  147  H64 UNL     1       5.782  -3.094   2.860  1.00  0.00           H  
HETATM  148  H65 UNL     1       4.597  -0.958   5.248  1.00  0.00           H  
HETATM  149  H66 UNL     1       6.336  -2.964   4.929  1.00  0.00           H  
HETATM  150  H67 UNL     1       6.147  -1.052   2.660  1.00  0.00           H  
HETATM  151  H68 UNL     1       5.597   0.679   4.750  1.00  0.00           H  
HETATM  152  H69 UNL     1       1.145   1.773  -3.087  1.00  0.00           H  
HETATM  153  H70 UNL     1      -0.023   3.050  -2.584  1.00  0.00           H  
HETATM  154  H71 UNL     1      -0.596   1.439  -3.202  1.00  0.00           H  
HETATM  155  H72 UNL     1       1.872   2.766  -0.918  1.00  0.00           H  
HETATM  156  H73 UNL     1       1.261   2.008   0.645  1.00  0.00           H  
HETATM  157  H74 UNL     1       0.354   3.271  -0.202  1.00  0.00           H  
HETATM  158  H75 UNL     1      -1.808   1.024  -1.660  1.00  0.00           H  
HETATM  159  H76 UNL     1      -1.576   2.974   0.663  1.00  0.00           H  
HETATM  160  H77 UNL     1      -1.475   3.386  -1.067  1.00  0.00           H  
HETATM  161  H78 UNL     1      -3.432   2.305  -1.680  1.00  0.00           H  
HETATM  162  H79 UNL     1      -3.709   3.547  -0.348  1.00  0.00           H  
HETATM  163  H80 UNL     1      -5.043   1.784   2.169  1.00  0.00           H  
HETATM  164  H81 UNL     1      -3.221   1.999   2.288  1.00  0.00           H  
HETATM  165  H82 UNL     1      -4.186   3.195   1.495  1.00  0.00           H  
HETATM  166  H83 UNL     1      -4.344   0.590  -2.175  1.00  0.00           H  
HETATM  167  H84 UNL     1      -6.183   0.621  -2.209  1.00  0.00           H  
HETATM  168  H85 UNL     1      -5.340   2.126  -2.088  1.00  0.00           H  
HETATM  169  H86 UNL     1      -5.994   2.829   0.729  1.00  0.00           H  
HETATM  170  H87 UNL     1      -6.767   2.503  -0.801  1.00  0.00           H  
HETATM  171  H88 UNL     1      -7.401   1.530   1.919  1.00  0.00           H  
HETATM  172  H89 UNL     1      -8.253   3.279   0.446  1.00  0.00           H  
HETATM  173  H90 UNL     1      -9.153  -1.439   1.627  1.00  0.00           H  
HETATM  174  H91 UNL     1      -9.408   0.241   2.108  1.00  0.00           H  
HETATM  175  H92 UNL     1      -8.089  -0.806   3.610  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3    3   87
CONECT    3    4    5
CONECT    4   88   89   90
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   81   91
CONECT    9   10   92   93
CONECT   10   11   12   13
CONECT   11   94   95   96
CONECT   12   97   98   99
CONECT   13   14  100  101
CONECT   14   15   81  102
CONECT   15   16   16   76
CONECT   16   17  103
CONECT   17   18  104  105
CONECT   18   19   74  106
CONECT   19   20   21   71
CONECT   20  107  108  109
CONECT   21   22  110  111
CONECT   22   23  112  113
CONECT   23   24   68  114
CONECT   24   25
CONECT   25   26   55  115
CONECT   26   27
CONECT   27   28   31  116
CONECT   28   29   29   30
CONECT   30  117
CONECT   31   32   53  118
CONECT   32   33
CONECT   33   34   40  119
CONECT   34   35
CONECT   35   36  120  121
CONECT   36   37   38  122
CONECT   37  123
CONECT   38   39   40  124
CONECT   39  125
CONECT   40   41  126
CONECT   41   42
CONECT   42   43   51  127
CONECT   43   44
CONECT   44   45   47  128
CONECT   45   46  129  130
CONECT   46  131
CONECT   47   48   49  132
CONECT   48  133
CONECT   49   50   51  134
CONECT   50  135
CONECT   51   52  136
CONECT   52  137
CONECT   53   54   55  138
CONECT   54  139
CONECT   55   56  140
CONECT   56   57
CONECT   57   58   66  141
CONECT   58   59
CONECT   59   60   62  142
CONECT   60   61  143  144
CONECT   61  145
CONECT   62   63   64  146
CONECT   63  147
CONECT   64   65   66  148
CONECT   65  149
CONECT   66   67  150
CONECT   67  151
CONECT   68   69   70   71
CONECT   69  152  153  154
CONECT   70  155  156  157
CONECT   71   72  158
CONECT   72   73  159  160
CONECT   73   74  161  162
CONECT   74   75   76
CONECT   75  163  164  165
CONECT   76   77   78
CONECT   77  166  167  168
CONECT   78   79  169  170
CONECT   79   80   81  171
CONECT   80  172
CONECT   81   82
CONECT   82   83  173  174
CONECT   83  175
END
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SMILES for HMDB0030498 (Camelliasaponin A1)

C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO
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INCHI for HMDB0030498 (Camelliasaponin A1)

InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC58H92O25
Average Molecular Weight1189.3361
Monoisotopic Molecular Weight1188.592768494
IUPAC Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number183020-18-0
SMILES
C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO
InChI Identifier
InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10-
InChI KeyHEZVPSGPLFBHPM-VROXFSQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • 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 Point185.8 - 187 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0089 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP1.1ALOGPS
logP-0.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area400.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity284.1 m³·mol⁻¹ChemAxon
Polarizability125.11 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-362.84930932474
DeepCCS[M+Na]+336.72830932474
AllCCS[M+H]+351.632859911
AllCCS[M+H-H2O]+351.932859911
AllCCS[M+NH4]+351.232859911
AllCCS[M+Na]+351.132859911
AllCCS[M-H]-266.432859911
AllCCS[M+Na-2H]-272.432859911
AllCCS[M+HCOO]-278.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.04 minutes32390414
Predicted by Siyang on May 30, 202216.8966 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.9 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid223.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3884.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid156.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid509.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid761.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)648.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1157.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid702.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1811.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate299.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA372.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water42.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 10V, Positive-QTOFsplash10-0ab9-9700060151-868b043234ddb0746ec92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 20V, Positive-QTOFsplash10-0a4r-8300090370-3165fca70b9b32e6b36e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 40V, Positive-QTOFsplash10-06si-9400140350-a7df0617c2b452d2b7232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 10V, Negative-QTOFsplash10-0ar9-5900020010-136de57fd18ec26aadda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 20V, Negative-QTOFsplash10-0ar0-4900040031-6b68034747d2949150d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 40V, Negative-QTOFsplash10-004i-5900030021-114ba0445d22695568082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 10V, Positive-QTOFsplash10-0079-9400300002-f3c364e76a670794c0b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 20V, Positive-QTOFsplash10-000j-1901310311-7dcc2172c6ed961a2b952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 40V, Positive-QTOFsplash10-000i-5900030000-92c3574cbae16eaaf9ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 10V, Negative-QTOFsplash10-000i-4900000000-0d8bb9e52089caba67882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 20V, Negative-QTOFsplash10-0002-9500000020-c6e8e33bde28c82ec4992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliasaponin A1 40V, Negative-QTOFsplash10-056u-6400000940-19c4d55a04e01da75c502021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002367
KNApSAcK IDC00029888
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1820481
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215