Hmdb loader

Showing metabocard for Assamsaponin A (HMDB0035432)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:24:53 UTC
Update Date2022-03-07 02:54:30 UTC
HMDB IDHMDB0035432
Secondary Accession Numbers
  • HMDB35432
Metabolite Identification
Common NameAssamsaponin A
DescriptionAssamsaponin A 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 significant number of articles have been published on Assamsaponin A.
Structure
Data?1563862718
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035432 (Assamsaponin A)


  Mrv0541 05061308272D          

 82 90  0  0  0  0            999 V2000
   15.9397    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9397    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0793   -3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0819    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5108    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0819   -0.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1726    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0035432 (Assamsaponin A)

HMDB0035432
     RDKit          3D
Assamsaponin A
170178  0  0  0  0  0  0  0  0999 V2000
   11.0484    3.1516   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    4.2588   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.0836    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    5.2906    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327    2.8112    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    2.6672    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    1.6299    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072    0.3955    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139   -0.6183    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165   -2.0477    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5560   -2.9729    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -2.4596    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -2.4244    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -1.3425    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -1.5645    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.1126    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -2.3849    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.1278    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.8803    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -2.1001    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1615    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    0.7430    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.1817    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.8876    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.4540    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    1.4854    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.5283    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    3.5989    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    3.5503    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    4.7121    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    2.0717   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    3.0658   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    0.7433   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.8711    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9715    0.1595   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9793   -0.7184   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645    0.0811   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9619    0.0257   -3.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.5167   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651    1.8867   -2.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336    1.7724   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.7640    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684    2.7755    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6133    3.8114    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    4.9495    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7905    5.3097    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2913    6.5859    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9690    4.3551    2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9428    4.8108    1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644    2.9116    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4852    2.4181    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.2501    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.3761   -0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -2.5423    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.4229    0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -4.6637    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -5.4351    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -6.6456    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -5.4182   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -6.3709   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -4.3855   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -4.9621   -2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -3.2351   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -3.6657   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.1106   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.5217   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.7593   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035432 (Assamsaponin A)


  Mrv0541 05061308272D          

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    8.0806   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819   -0.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030   -1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -4.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -5.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -4.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -0.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035432

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-

> <INCHI_KEY>
MHYNEDICVBVDKF-OPVMPGTRSA-N

> <FORMULA>
C57H88O25

> <MOLECULAR_WEIGHT>
1173.2936

> <EXACT_MASS>
1172.561468366

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
123.13583271726833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-0.5956370356666657

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612220512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
397.27000000000015

> <JCHEM_REFRACTIVITY>
278.9302

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035432 (Assamsaponin A)

HMDB0035432
     RDKit          3D
Assamsaponin A
170178  0  0  0  0  0  0  0  0999 V2000
   11.0484    3.1516   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    4.2588   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.0836    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    5.2906    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327    2.8112    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    2.6672    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    1.6299    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072    0.3955    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139   -0.6183    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165   -2.0477    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5560   -2.9729    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -2.4596    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -2.4244    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -1.3425    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -1.5645    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.1126    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -2.3849    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.1278    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.8803    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -2.1001    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1615    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    0.7430    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.1817    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.8876    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.4540    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    1.4854    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.5283    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    3.5989    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    3.5503    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    4.7121    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    2.0717   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    3.0658   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    0.7433   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.8711    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    0.3146   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    0.1595   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9793   -0.7184   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645    0.0811   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9619    0.0257   -3.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.5167   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651    1.8867   -2.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336    1.7724   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.7640    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684    2.7755    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6133    3.8114    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    4.9495    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7905    5.3097    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2913    6.5859    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9690    4.3551    2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9428    4.8108    1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644    2.9116    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4852    2.4181    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.2501    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.3761   -0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -2.5423    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.4229    0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -4.6637    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -5.4351    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -6.6456    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -5.4182   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -6.3709   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -4.3855   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -4.9621   -2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -3.2351   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -3.6657   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.1106   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.5217   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.7593   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.2998   -2.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.1669   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.7119   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.3605   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.2814   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.6840   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.1469   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.1484   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.1919   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.7881   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    2.0664   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.0968   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -0.1717   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -1.0216   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    2.3232   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    2.8436   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0110    3.5622   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277    5.3070   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    5.9587    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    5.0054    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010    5.8183    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    0.5701    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -0.3926    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353   -0.4942    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3634   -2.3207    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   -3.6875    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9574   -3.5007    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570   -3.4644    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416   -2.5722    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432   -1.7106    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -3.3496    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -2.7635   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7557    2.3781    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3606    2.1784    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7197   -7.3393    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0104   -3.9827   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8564   -2.5230   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -4.2223   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.4957   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    2.1761   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.9281   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.7842   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.8464   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.7315   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.0495   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    0.6994   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.6080   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.6317   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -3.0827   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -3.4178   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -2.3016   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -1.7206   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.0971   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.9716   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    0.1977   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    0.8428    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    2.4846   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315   -0.2837   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.8677   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -0.8106   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035432 (Assamsaponin A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      29.754   3.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.421  -0.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.096   5.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.076   5.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.417   0.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.073  -4.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.073   0.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.452  -1.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.754   1.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.085   1.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.751   1.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.751  -3.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750  -1.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.084  -0.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.085  -2.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.752   3.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.752  -1.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.420   3.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -5.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.612   3.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.081  -2.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.094  -4.722   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.419   0.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.421   1.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.419   1.078   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.752   1.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.439   4.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.081  -1.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.748  -5.852   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.418  -2.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.751  -0.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.086  -0.462   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.750  -2.772   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.420   1.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.964   4.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414  -0.462   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.748  -7.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.082  -8.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.748   3.409   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.415  -7.392   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.415  -1.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.415  -2.772   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.749  -0.462   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.748  -1.232   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.749  -3.542   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.749   1.078   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.087   1.848   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.063   2.211   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.415  -5.852   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.748  -2.772   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.083  -2.772   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.086   4.158   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.417  -1.232   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.084  -3.542   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.085  -1.232   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.419  -0.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.086   1.078   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.081  -5.852   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.620  -6.169   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.420  -1.232   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.937   5.781   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.747  -0.462   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      23.712  -1.869   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.726   5.713   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.451   0.954   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.414  -8.162   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.082  -9.702   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.087   3.377   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       9.749  -8.162   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.789   0.175   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      11.083   1.848   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.415   1.848   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      27.087   3.388   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.508   2.129   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.414  -3.542   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       7.082  -5.082   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      25.753   1.078   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.416  -3.542   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       7.082  -3.542   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.083  -1.232   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.396   0.286   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.749  -5.082   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   24                                                            
CONECT    3   52                                                            
CONECT    4   52                                                            
CONECT    5   53                                                            
CONECT    6   54                                                            
CONECT    7   55                                                            
CONECT    8   56                                                            
CONECT    9    1   24                                                       
CONECT   10   11   25                                                       
CONECT   11   10   31                                                       
CONECT   12   15   30                                                       
CONECT   13   14   33                                                       
CONECT   14   13   53                                                       
CONECT   15   12   55                                                       
CONECT   16   26   52                                                       
CONECT   17   32   56                                                       
CONECT   18   34   52                                                       
CONECT   19   29   58                                                       
CONECT   20   27   74                                                       
CONECT   21   28   75                                                       
CONECT   22   54   59                                                       
CONECT   23   57   60                                                       
CONECT   24    2    9   47                                                  
CONECT   25   10   26   56                                                  
CONECT   26   16   25   57                                                  
CONECT   27   20   35   61                                                  
CONECT   28   21   36   62                                                  
CONECT   29   19   37   76                                                  
CONECT   30   12   53   54                                                  
CONECT   31   11   53   55                                                  
CONECT   32   17   57   63                                                  
CONECT   33   13   54   78                                                  
CONECT   34   18   57   77                                                  
CONECT   35   27   39   64                                                  
CONECT   36   28   44   65                                                  
CONECT   37   29   38   66                                                  
CONECT   38   37   40   67                                                  
CONECT   39   35   48   68                                                  
CONECT   40   38   49   69                                                  
CONECT   41   42   43   70                                                  
CONECT   42   41   45   79                                                  
CONECT   43   41   46   80                                                  
CONECT   44   36   50   81                                                  
CONECT   45   42   51   82                                                  
CONECT   46   43   71   72                                                  
CONECT   47   24   73   77                                                  
CONECT   48   39   74   81                                                  
CONECT   49   40   76   82                                                  
CONECT   50   44   75   79                                                  
CONECT   51   45   78   80                                                  
CONECT   52    3    4   16   18                                             
CONECT   53    5   14   30   31                                             
CONECT   54    6   22   30   33                                             
CONECT   55    7   15   31   56                                             
CONECT   56    8   17   25   55                                             
CONECT   57   23   26   32   34                                             
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   32                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   46                                                            
CONECT   72   46                                                            
CONECT   73   47                                                            
CONECT   74   20   48                                                       
CONECT   75   21   50                                                       
CONECT   76   29   49                                                       
CONECT   77   34   47                                                       
CONECT   78   33   51                                                       
CONECT   79   42   50                                                       
CONECT   80   43   51                                                       
CONECT   81   44   48                                                       
CONECT   82   45   49                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  180    0
END
Download

3D PDB for HMDB0035432 (Assamsaponin A)

COMPND    HMDB0035432
HETATM    1  C1  UNL     1      11.048   3.152  -0.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.411   4.259  -0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.469   4.084   0.845  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.898   5.291   1.532  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.933   2.811   1.187  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.042   2.667   2.088  1.00  0.00           O  
HETATM    7  O2  UNL     1       9.329   1.630   0.568  1.00  0.00           O  
HETATM    8  C6  UNL     1       8.807   0.396   0.915  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.814  -0.618   1.258  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.416  -2.048   1.250  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.556  -2.973   0.918  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.970  -2.460   2.664  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.251  -2.424   0.343  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.283  -1.342   0.441  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.844  -1.565   0.200  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.141  -2.113   1.168  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.647  -2.385   1.050  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.166  -1.128   0.303  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.698  -0.880   0.483  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.006  -2.100   0.970  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.477   0.162   1.590  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.137   0.743   1.669  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.896   0.182   0.694  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.067   0.888   0.625  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.176   0.454   1.256  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.827   1.485   1.880  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.104   2.528   0.983  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.100   3.599   1.092  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.177   3.550   1.941  1.00  0.00           O  
HETATM   30  O6  UNL     1      -3.118   4.712   0.264  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.330   2.072  -0.431  1.00  0.00           C  
HETATM   32  O7  UNL     1      -4.922   3.066  -1.180  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.038   0.743  -0.462  1.00  0.00           C  
HETATM   34  O8  UNL     1      -6.255   0.871   0.169  1.00  0.00           O  
HETATM   35  C27 UNL     1      -7.347   0.315  -0.117  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.971   0.160  -1.724  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.979  -0.718  -2.128  1.00  0.00           C  
HETATM   38  C29 UNL     1      -9.264   0.081  -1.976  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.962   0.026  -3.197  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.874   1.517  -1.745  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.065   1.887  -2.839  1.00  0.00           O  
HETATM   42  C31 UNL     1      -8.234   1.772  -0.437  1.00  0.00           C  
HETATM   43  O12 UNL     1      -9.172   1.764   0.536  1.00  0.00           O  
HETATM   44  C32 UNL     1      -9.168   2.775   1.392  1.00  0.00           C  
HETATM   45  O13 UNL     1      -9.613   3.811   0.118  1.00  0.00           O  
HETATM   46  C33 UNL     1      -9.028   4.950   0.659  1.00  0.00           C  
HETATM   47  C34 UNL     1      -9.790   5.310   1.935  1.00  0.00           C  
HETATM   48  O14 UNL     1     -10.291   6.586   1.771  1.00  0.00           O  
HETATM   49  C35 UNL     1     -10.969   4.355   2.095  1.00  0.00           C  
HETATM   50  O15 UNL     1     -11.943   4.811   1.199  1.00  0.00           O  
HETATM   51  C36 UNL     1     -10.664   2.912   1.965  1.00  0.00           C  
HETATM   52  O16 UNL     1     -11.485   2.418   0.915  1.00  0.00           O  
HETATM   53  C37 UNL     1      -4.224  -0.250   0.421  1.00  0.00           C  
HETATM   54  O17 UNL     1      -3.845  -1.376  -0.213  1.00  0.00           O  
HETATM   55  C38 UNL     1      -4.469  -2.542   0.113  1.00  0.00           C  
HETATM   56  O18 UNL     1      -3.612  -3.423   0.802  1.00  0.00           O  
HETATM   57  C39 UNL     1      -4.260  -4.664   0.976  1.00  0.00           C  
HETATM   58  C40 UNL     1      -3.729  -5.435   2.154  1.00  0.00           C  
HETATM   59  O19 UNL     1      -4.380  -6.646   2.266  1.00  0.00           O  
HETATM   60  C41 UNL     1      -4.258  -5.418  -0.328  1.00  0.00           C  
HETATM   61  O20 UNL     1      -3.280  -6.371  -0.309  1.00  0.00           O  
HETATM   62  C42 UNL     1      -4.047  -4.385  -1.454  1.00  0.00           C  
HETATM   63  O21 UNL     1      -4.311  -4.962  -2.664  1.00  0.00           O  
HETATM   64  C43 UNL     1      -4.976  -3.235  -1.119  1.00  0.00           C  
HETATM   65  O22 UNL     1      -6.296  -3.666  -0.967  1.00  0.00           O  
HETATM   66  C44 UNL     1      -0.332   0.111  -0.685  1.00  0.00           C  
HETATM   67  C45 UNL     1      -0.499   1.522  -1.309  1.00  0.00           C  
HETATM   68  C46 UNL     1      -1.074  -0.759  -1.620  1.00  0.00           C  
HETATM   69  O23 UNL     1      -1.997  -0.300  -2.266  1.00  0.00           O  
HETATM   70  C47 UNL     1       1.137  -0.167  -0.697  1.00  0.00           C  
HETATM   71  C48 UNL     1       1.544  -0.712  -2.041  1.00  0.00           C  
HETATM   72  C49 UNL     1       3.039  -0.361  -2.091  1.00  0.00           C  
HETATM   73  C50 UNL     1       3.687  -1.281  -1.082  1.00  0.00           C  
HETATM   74  C51 UNL     1       3.309  -2.684  -1.621  1.00  0.00           C  
HETATM   75  C52 UNL     1       5.199  -1.147  -1.104  1.00  0.00           C  
HETATM   76  C53 UNL     1       5.702  -2.148  -2.135  1.00  0.00           C  
HETATM   77  C54 UNL     1       5.746   0.192  -1.439  1.00  0.00           C  
HETATM   78  C55 UNL     1       6.654   0.788  -0.366  1.00  0.00           C  
HETATM   79  O24 UNL     1       7.027   2.066  -0.783  1.00  0.00           O  
HETATM   80  C56 UNL     1       7.843  -0.097  -0.184  1.00  0.00           C  
HETATM   81  C57 UNL     1       8.679  -0.172  -1.384  1.00  0.00           C  
HETATM   82  O25 UNL     1       9.773  -1.022  -1.365  1.00  0.00           O  
HETATM   83  H1  UNL     1      11.401   2.323  -0.143  1.00  0.00           H  
HETATM   84  H2  UNL     1      10.415   2.844  -1.643  1.00  0.00           H  
HETATM   85  H3  UNL     1      12.011   3.562  -1.242  1.00  0.00           H  
HETATM   86  H4  UNL     1      10.728   5.307  -0.233  1.00  0.00           H  
HETATM   87  H5  UNL     1       8.533   5.959   0.718  1.00  0.00           H  
HETATM   88  H6  UNL     1       8.006   5.005   2.155  1.00  0.00           H  
HETATM   89  H7  UNL     1       9.601   5.818   2.177  1.00  0.00           H  
HETATM   90  H8  UNL     1       8.111   0.570   1.785  1.00  0.00           H  
HETATM   91  H9  UNL     1      10.159  -0.393   2.314  1.00  0.00           H  
HETATM   92  H10 UNL     1      10.735  -0.494   0.658  1.00  0.00           H  
HETATM   93  H11 UNL     1      11.363  -2.321   0.480  1.00  0.00           H  
HETATM   94  H12 UNL     1      10.317  -3.688   0.096  1.00  0.00           H  
HETATM   95  H13 UNL     1      10.957  -3.501   1.811  1.00  0.00           H  
HETATM   96  H14 UNL     1       8.557  -3.464   2.588  1.00  0.00           H  
HETATM   97  H15 UNL     1       9.942  -2.572   3.222  1.00  0.00           H  
HETATM   98  H16 UNL     1       8.343  -1.711   3.161  1.00  0.00           H  
HETATM   99  H17 UNL     1       7.770  -3.350   0.807  1.00  0.00           H  
HETATM  100  H18 UNL     1       8.556  -2.764  -0.648  1.00  0.00           H  
HETATM  101  H19 UNL     1       7.294  -1.073   1.587  1.00  0.00           H  
HETATM  102  H20 UNL     1       5.621  -2.409   2.123  1.00  0.00           H  
HETATM  103  H21 UNL     1       3.583  -3.297   0.477  1.00  0.00           H  
HETATM  104  H22 UNL     1       3.224  -2.413   2.077  1.00  0.00           H  
HETATM  105  H23 UNL     1       3.689  -0.260   0.756  1.00  0.00           H  
HETATM  106  H24 UNL     1       1.672  -3.025   1.040  1.00  0.00           H  
HETATM  107  H25 UNL     1       0.655  -2.047   2.046  1.00  0.00           H  
HETATM  108  H26 UNL     1       0.185  -2.484   0.297  1.00  0.00           H  
HETATM  109  H27 UNL     1       2.259   0.935   1.393  1.00  0.00           H  
HETATM  110  H28 UNL     1       1.809  -0.339   2.539  1.00  0.00           H  
HETATM  111  H29 UNL     1      -0.292   0.604   2.676  1.00  0.00           H  
HETATM  112  H30 UNL     1       0.158   1.841   1.523  1.00  0.00           H  
HETATM  113  H31 UNL     1      -1.157  -0.795   1.108  1.00  0.00           H  
HETATM  114  H32 UNL     1      -2.950  -0.361   2.023  1.00  0.00           H  
HETATM  115  H33 UNL     1      -5.071   2.975   1.352  1.00  0.00           H  
HETATM  116  H34 UNL     1      -3.300   5.645   0.637  1.00  0.00           H  
HETATM  117  H35 UNL     1      -3.324   1.933  -0.894  1.00  0.00           H  
HETATM  118  H36 UNL     1      -5.483   3.700  -0.699  1.00  0.00           H  
HETATM  119  H37 UNL     1      -5.116   0.222  -1.396  1.00  0.00           H  
HETATM  120  H38 UNL     1      -8.198  -0.149  -0.393  1.00  0.00           H  
HETATM  121  H39 UNL     1      -7.825  -0.910  -3.205  1.00  0.00           H  
HETATM  122  H40 UNL     1      -8.041  -1.623  -1.524  1.00  0.00           H  
HETATM  123  H41 UNL     1      -9.938  -0.267  -1.193  1.00  0.00           H  
HETATM  124  H42 UNL     1     -10.931  -0.039  -2.961  1.00  0.00           H  
HETATM  125  H43 UNL     1      -9.851   2.076  -1.845  1.00  0.00           H  
HETATM  126  H44 UNL     1      -8.401   1.379  -3.609  1.00  0.00           H  
HETATM  127  H45 UNL     1      -7.503   2.514  -0.509  1.00  0.00           H  
HETATM  128  H46 UNL     1      -8.723   3.569   1.726  1.00  0.00           H  
HETATM  129  H47 UNL     1      -7.985   4.699   0.963  1.00  0.00           H  
HETATM  130  H48 UNL     1      -9.022   5.764  -0.058  1.00  0.00           H  
HETATM  131  H49 UNL     1      -9.144   5.301   2.843  1.00  0.00           H  
HETATM  132  H50 UNL     1     -10.121   7.131   2.611  1.00  0.00           H  
HETATM  133  H51 UNL     1     -11.382   4.623   3.115  1.00  0.00           H  
HETATM  134  H52 UNL     1     -11.509   5.241   0.410  1.00  0.00           H  
HETATM  135  H53 UNL     1     -10.756   2.378   2.888  1.00  0.00           H  
HETATM  136  H54 UNL     1     -12.361   2.178   1.314  1.00  0.00           H  
HETATM  137  H55 UNL     1      -4.998  -0.591   1.183  1.00  0.00           H  
HETATM  138  H56 UNL     1      -5.315  -2.397   0.820  1.00  0.00           H  
HETATM  139  H57 UNL     1      -5.315  -4.390   1.204  1.00  0.00           H  
HETATM  140  H58 UNL     1      -3.949  -4.877   3.124  1.00  0.00           H  
HETATM  141  H59 UNL     1      -2.615  -5.544   2.156  1.00  0.00           H  
HETATM  142  H60 UNL     1      -3.720  -7.339   2.486  1.00  0.00           H  
HETATM  143  H61 UNL     1      -5.290  -5.804  -0.503  1.00  0.00           H  
HETATM  144  H62 UNL     1      -3.704  -7.268  -0.324  1.00  0.00           H  
HETATM  145  H63 UNL     1      -3.010  -3.983  -1.454  1.00  0.00           H  
HETATM  146  H64 UNL     1      -4.029  -5.893  -2.776  1.00  0.00           H  
HETATM  147  H65 UNL     1      -4.856  -2.523  -1.987  1.00  0.00           H  
HETATM  148  H66 UNL     1      -6.526  -4.222  -1.753  1.00  0.00           H  
HETATM  149  H67 UNL     1      -1.136   1.496  -2.195  1.00  0.00           H  
HETATM  150  H68 UNL     1      -0.949   2.176  -0.530  1.00  0.00           H  
HETATM  151  H69 UNL     1       0.518   1.928  -1.521  1.00  0.00           H  
HETATM  152  H70 UNL     1      -0.797  -1.784  -1.726  1.00  0.00           H  
HETATM  153  H71 UNL     1       1.647   0.846  -0.681  1.00  0.00           H  
HETATM  154  H72 UNL     1       1.302  -1.732  -2.252  1.00  0.00           H  
HETATM  155  H73 UNL     1       1.070  -0.050  -2.799  1.00  0.00           H  
HETATM  156  H74 UNL     1       3.054   0.699  -1.847  1.00  0.00           H  
HETATM  157  H75 UNL     1       3.345  -0.608  -3.122  1.00  0.00           H  
HETATM  158  H76 UNL     1       3.047  -2.632  -2.720  1.00  0.00           H  
HETATM  159  H77 UNL     1       2.413  -3.083  -1.153  1.00  0.00           H  
HETATM  160  H78 UNL     1       4.096  -3.418  -1.490  1.00  0.00           H  
HETATM  161  H79 UNL     1       4.964  -2.302  -2.955  1.00  0.00           H  
HETATM  162  H80 UNL     1       6.571  -1.721  -2.664  1.00  0.00           H  
HETATM  163  H81 UNL     1       6.059  -3.097  -1.698  1.00  0.00           H  
HETATM  164  H82 UNL     1       4.985   0.972  -1.616  1.00  0.00           H  
HETATM  165  H83 UNL     1       6.342   0.198  -2.375  1.00  0.00           H  
HETATM  166  H84 UNL     1       6.094   0.843   0.596  1.00  0.00           H  
HETATM  167  H85 UNL     1       6.358   2.485  -1.372  1.00  0.00           H  
HETATM  168  H86 UNL     1       8.232  -0.284  -2.363  1.00  0.00           H  
HETATM  169  H87 UNL     1       9.199   0.868  -1.430  1.00  0.00           H  
HETATM  170  H88 UNL     1      10.385  -0.811  -2.116  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3    3   86
CONECT    3    4    5
CONECT    4   87   88   89
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   80   90
CONECT    9   10   91   92
CONECT   10   11   12   13
CONECT   11   93   94   95
CONECT   12   96   97   98
CONECT   13   14   99  100
CONECT   14   15   80  101
CONECT   15   16   16   75
CONECT   16   17  102
CONECT   17   18  103  104
CONECT   18   19   73  105
CONECT   19   20   21   70
CONECT   20  106  107  108
CONECT   21   22  109  110
CONECT   22   23  111  112
CONECT   23   24   66  113
CONECT   24   25
CONECT   25   26   53  114
CONECT   26   27
CONECT   27   28   31  115
CONECT   28   29   29   30
CONECT   30  116
CONECT   31   32   33  117
CONECT   32  118
CONECT   33   34   53  119
CONECT   34   35
CONECT   35   36   42  120
CONECT   36   37
CONECT   37   38  121  122
CONECT   38   39   40  123
CONECT   39  124
CONECT   40   41   42  125
CONECT   41  126
CONECT   42   43  127
CONECT   43   44
CONECT   44   45   51  128
CONECT   45   46
CONECT   46   47  129  130
CONECT   47   48   49  131
CONECT   48  132
CONECT   49   50   51  133
CONECT   50  134
CONECT   51   52  135
CONECT   52  136
CONECT   53   54  137
CONECT   54   55
CONECT   55   56   64  138
CONECT   56   57
CONECT   57   58   60  139
CONECT   58   59  140  141
CONECT   59  142
CONECT   60   61   62  143
CONECT   61  144
CONECT   62   63   64  145
CONECT   63  146
CONECT   64   65  147
CONECT   65  148
CONECT   66   67   68   70
CONECT   67  149  150  151
CONECT   68   69   69  152
CONECT   70   71  153
CONECT   71   72  154  155
CONECT   72   73  156  157
CONECT   73   74   75
CONECT   74  158  159  160
CONECT   75   76   77
CONECT   76  161  162  163
CONECT   77   78  164  165
CONECT   78   79   80  166
CONECT   79  167
CONECT   80   81
CONECT   81   82  168  169
CONECT   82  170
END
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SMILES for HMDB0035432 (Assamsaponin A)

C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO
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INCHI for HMDB0035432 (Assamsaponin A)

InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC57H88O25
Average Molecular Weight1173.2936
Monoisotopic Molecular Weight1172.561468366
IUPAC Name4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number259747-95-0
SMILES
C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO
InChI Identifier
InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-
InChI KeyMHYNEDICVBVDKF-OPVMPGTRSA-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
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acid ester
  • Pyran
  • Oxane
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Organooxygen compound
  • Aldehyde
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • 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 Point211.7 - 212.2 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.12 g/LALOGPS
logP0.89ALOGPS
logP-0.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area397.27 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity278.93 m³·mol⁻¹ChemAxon
Polarizability123.14 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]-354.7230932474
DeepCCS[M+Na]+328.49630932474
AllCCS[M+H]+342.932859911
AllCCS[M+H-H2O]+343.332859911
AllCCS[M+NH4]+342.532859911
AllCCS[M+Na]+342.432859911
AllCCS[M-H]-270.832859911
AllCCS[M+Na-2H]-276.832859911
AllCCS[M+HCOO]-283.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 10V, Positive-QTOFsplash10-0pi3-7900070145-b2aebbb6c41184dd9c1b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 20V, Positive-QTOFsplash10-0kml-5300090354-01f0d9dde77a0fccc57b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 40V, Positive-QTOFsplash10-0fha-9400140451-35eae2551dcbaffb32182016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 10V, Negative-QTOFsplash10-0uk9-4900020002-ebcaa444da00f56998f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 20V, Negative-QTOFsplash10-0ufs-1900030011-10cbbe0a6199582e56342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 40V, Negative-QTOFsplash10-0005-6900020011-a148e5b1925a843838c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 10V, Negative-QTOFsplash10-00di-5900000000-15a8b284f68f590bdceb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 20V, Negative-QTOFsplash10-052b-9200000000-d357be58f3ef497d28532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 40V, Negative-QTOFsplash10-0a4l-9200000121-27a35ff6c79b172803df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 10V, Positive-QTOFsplash10-05fr-9400000002-b74109b3aa21d50956b42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 20V, Positive-QTOFsplash10-059f-9802220014-8e64b2408a9f51f052aa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Assamsaponin A 40V, Positive-QTOFsplash10-00xr-8901001211-222761b53648c4bb08d12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014112
KNApSAcK IDC00029750
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751750
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849781
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.