Hmdb loader

Showing metabocard for Pisumsaponin I (HMDB0038316)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:36:25 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038316
Secondary Accession Numbers
  • HMDB38316
Metabolite Identification
Common NamePisumsaponin I
DescriptionPisumsaponin I 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 Pisumsaponin I.
Structure
Data?1563863177
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038316 (Pisumsaponin I)


  Mrv0541 05061310222D          

 72 79  0  0  0  0            999 V2000
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    5.4280   -3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 72 41  1  0  0  0  0
 72 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038316 (Pisumsaponin I)

HMDB0038316
     RDKit          3D
Pisumsaponin I
152159  0  0  0  0  0  0  0  0999 V2000
    1.2937    2.4214    3.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    2.6014    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    1.4675    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    1.1638    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.0937    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.5644    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.1192   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.3123   -2.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.7346   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.4904   -2.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -1.8929   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.6872   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.6699   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.5856    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.9292    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -2.3416    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.9293   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0106   -2.5338   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0509   -3.3941    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.9509    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.0733    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.2647    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.2372    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0949    0.1524    1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9449    1.3160   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6954   -3.5561   -5.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.7176   -5.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6665   -1.9175   -5.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -0.1709   -4.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.3095   -4.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.7520   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    0.1908   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -0.6345   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -1.6805   -3.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   -0.5726   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718   -0.8081    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    0.1102    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    1.2495    1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.8205    3.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -0.0578    3.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    2.1308    3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    2.6647    4.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.1485    3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    4.0984    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.7398    3.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    3.4120    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.1077    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038316 (Pisumsaponin I)


  Mrv0541 05061310222D          

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 50  7  1  0  0  0  0
 50 16  1  0  0  0  0
 50 23  1  0  0  0  0
 51  8  1  0  0  0  0
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 51 27  1  0  0  0  0
 51 50  1  0  0  0  0
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 67 25  1  0  0  0  0
 67 44  1  0  0  0  0
 68 29  1  0  0  0  0
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 70 39  1  0  0  0  0
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 71 40  1  0  0  0  0
 71 43  1  0  0  0  0
 72 41  1  0  0  0  0
 72 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038316

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC(=O)CC(O)=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)

> <INCHI_KEY>
UZZVCPOZXWRBFO-UHFFFAOYSA-N

> <FORMULA>
C51H80O21

> <MOLECULAR_WEIGHT>
1029.1683

> <EXACT_MASS>
1028.519209622

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
109.32535645108806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({9-[(2-carboxyacetyl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.279590034666668

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2644684499601855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.265774927293826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604

> <JCHEM_POLAR_SURFACE_AREA>
338.3500000000001

> <JCHEM_REFRACTIVITY>
246.2567000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038316 (Pisumsaponin I)

HMDB0038316
     RDKit          3D
Pisumsaponin I
152159  0  0  0  0  0  0  0  0999 V2000
    1.2937    2.4214    3.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    2.6014    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    1.4675    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    1.1638    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.0937    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    0.5644    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.1192   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.3123   -2.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.7346   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.4904   -2.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -1.8929   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.6872   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.6699   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.5856    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.9292    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -2.3416    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.9293   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.4379   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.5338   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -2.1495    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509   -3.3941    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.9509    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.0733    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.2647    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.2372    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    0.6176    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949    0.1524    1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667    1.4305    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4931    1.6140    3.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3491    1.1333    2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420    2.6525    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593    2.8317    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582    3.8002   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    4.9367    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    5.0381    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    5.9825   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    7.0831   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    8.1465   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    6.9960    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335    1.4821    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449    1.3160   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.3416   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.0743   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -1.0960    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759   -1.8780    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -3.0226   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -3.7162   -2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -3.9433   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -4.1941   -1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.6121   -3.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -2.3287   -5.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -3.5561   -5.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.7176   -5.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -3.4567   -7.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.2957   -5.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -1.9175   -5.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -0.1709   -4.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.3095   -4.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.7520   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    0.1908   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -0.6345   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -1.6805   -3.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   -0.5726   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718   -0.8081    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    0.1102    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    1.2495    1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.8205    3.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -0.0578    3.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    2.1308    3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    2.6647    4.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.1485    3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    4.0984    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.7398    3.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    3.4120    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.1077    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    3.4189    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.1000    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.7023    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425   -0.9433   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -1.4770   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.9175   -3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.2481   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.7819    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.3245   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.0170    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.0098   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -3.4422    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.8325    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -1.9796    2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -3.9058    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -2.9881   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.3944   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -3.5868   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -1.9240   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -4.1205    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -3.9877    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -3.1276    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.9850    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.6281    3.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -0.4123    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.4569    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    1.2936    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6804   -0.3767    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794   -0.5260    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.6406    4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779    1.9486    4.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    2.4170    3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8524    1.4677    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7842    1.6013    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4994    0.0224    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    3.5266    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2846    2.8270    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.0040    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    6.3811   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    5.6095   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    7.4236    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351    2.3496   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9234    1.0275   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    0.7263   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    1.8851   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    1.8747    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -0.0349   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -0.3785   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -1.3759   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -2.8396   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -2.1565    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -4.5192   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -4.3170   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -3.0252   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -3.5882    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -4.9510   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -3.8475   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -1.9610   -5.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -2.6590   -7.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -0.8154   -6.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -1.4985   -6.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.6495   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.1895   -4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727    1.0582   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    0.0471   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827   -0.9997   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -2.3419   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.5910   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -0.5396   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040   -0.5119    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    0.9731    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.4196    3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.7511    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.9764    4.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355    2.1122    3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    3.7387    4.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    4.0897    2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  7 59  1  0
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 69149  1  0
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 71151  1  0
 72152  1  0
M  END
Download

PDB for HMDB0038316 (Pisumsaponin I)

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      -7.206 -19.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.788  -0.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.809  -0.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.132  -5.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.130  -5.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.786 -11.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.131  -8.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.808  -6.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.798  -4.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.464  -5.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.464  -9.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.537  -7.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.797  -6.763   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.798  -9.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.799  -6.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.465  -7.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.800  -7.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.465  -2.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.132  -2.913   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.873 -11.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.194 -11.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.872 -18.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.131  -5.223   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.465  -4.453   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.539 -12.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.130  -9.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.464  -6.763   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.537  -9.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.132  -4.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.133  -6.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.466  -6.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.538 -19.083   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.539 -13.693   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.205 -18.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.206 -14.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.872  -7.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.872  -9.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.205 -16.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.538  -6.763   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.872 -13.693   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.538  -9.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.538  -5.223   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.538 -16.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.872 -12.153   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.205  -9.073   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.799  -2.143   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.799  -5.223   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.130  -7.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.797  -9.843   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.131  -6.763   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.798  -7.533   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.873  -9.843   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.333 -12.470   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.467  -7.533   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.133  -5.223   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.132  -7.533   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.538 -20.623   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.873 -14.463   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.871 -19.083   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.206 -16.003   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.206  -6.763   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.206  -9.843   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.871 -16.003   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -3.205  -4.453   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.872  -4.453   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.872 -16.773   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.206 -11.383   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.466  -5.223   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.871  -9.843   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -3.205  -7.533   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -4.538 -14.463   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.538 -11.383   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   46                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   10   23                                                       
CONECT   10    9   27                                                       
CONECT   11   14   26                                                       
CONECT   12   13   28                                                       
CONECT   13   12   48                                                       
CONECT   14   11   51                                                       
CONECT   15   16   47                                                       
CONECT   16   15   50                                                       
CONECT   17   30   31                                                       
CONECT   18   24   46                                                       
CONECT   19   29   46                                                       
CONECT   20   25   52                                                       
CONECT   21   49   53                                                       
CONECT   22    1   32   66                                                  
CONECT   23    9   24   50                                                  
CONECT   24   18   23   47                                                  
CONECT   25   20   33   67                                                  
CONECT   26   11   48   49                                                  
CONECT   27   10   48   51                                                  
CONECT   28   12   49   69                                                  
CONECT   29   19   47   68                                                  
CONECT   30   17   54   55                                                  
CONECT   31   17   56   68                                                  
CONECT   32   22   34   57                                                  
CONECT   33   25   35   58                                                  
CONECT   34   32   38   59                                                  
CONECT   35   33   40   60                                                  
CONECT   36   37   39   61                                                  
CONECT   37   36   41   62                                                  
CONECT   38   34   43   63                                                  
CONECT   39   36   42   70                                                  
CONECT   40   35   44   71                                                  
CONECT   41   37   45   72                                                  
CONECT   42   39   64   65                                                  
CONECT   43   38   66   71                                                  
CONECT   44   40   67   72                                                  
CONECT   45   41   69   70                                                  
CONECT   46    2    3   18   19                                             
CONECT   47    4   15   24   29                                             
CONECT   48    5   13   26   27                                             
CONECT   49    6   21   26   28                                             
CONECT   50    7   16   23   51                                             
CONECT   51    8   14   27   50                                             
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   42                                                            
CONECT   65   42                                                            
CONECT   66   22   43                                                       
CONECT   67   25   44                                                       
CONECT   68   29   31                                                       
CONECT   69   28   45                                                       
CONECT   70   39   45                                                       
CONECT   71   40   43                                                       
CONECT   72   41   44                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END
Download

3D PDB for HMDB0038316 (Pisumsaponin I)

COMPND    HMDB0038316
HETATM    1  C1  UNL     1       1.294   2.421   3.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.617   2.601   2.293  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.977   1.467   1.597  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.311   1.164   1.738  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.743   0.094   0.929  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.704   0.564   0.057  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.674   0.119  -1.325  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.525   0.312  -2.090  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.262  -0.735  -2.932  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.009  -1.490  -2.877  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.635  -1.893  -1.629  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.296  -1.687  -1.313  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.156  -0.670  -0.213  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.217  -0.586   0.401  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.749  -1.929   0.806  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.173  -2.342   1.974  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.635  -2.929  -0.319  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.599  -2.438  -1.375  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.011  -2.534  -0.942  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.308  -2.150   0.489  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.051  -3.394   1.065  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.146  -1.951   1.357  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.379  -1.073   2.538  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.620  -0.265   2.468  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.562  -0.237   1.569  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.757   0.618   1.595  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.095   0.152   1.862  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.867   1.431   2.277  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.493   1.614   3.750  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.349   1.133   2.278  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.542   2.652   1.561  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.159   2.832   0.960  1.00  0.00           C  
HETATM   33  O5  UNL     1      -6.158   3.800  -0.040  1.00  0.00           O  
HETATM   34  C29 UNL     1      -5.358   4.937   0.049  1.00  0.00           C  
HETATM   35  O6  UNL     1      -4.656   5.038   1.060  1.00  0.00           O  
HETATM   36  C30 UNL     1      -5.330   5.982  -0.990  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.454   7.083  -0.518  1.00  0.00           C  
HETATM   38  O7  UNL     1      -4.232   8.147  -1.147  1.00  0.00           O  
HETATM   39  O8  UNL     1      -3.784   6.996   0.724  1.00  0.00           O  
HETATM   40  C32 UNL     1      -5.834   1.482   0.342  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.945   1.316  -0.599  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.555   1.342  -0.356  1.00  0.00           C  
HETATM   43  C35 UNL     1      -4.200  -0.074  -0.735  1.00  0.00           C  
HETATM   44  C36 UNL     1      -4.371  -1.096   0.377  1.00  0.00           C  
HETATM   45  C37 UNL     1      -5.676  -1.878   0.146  1.00  0.00           C  
HETATM   46  C38 UNL     1       0.698  -3.023  -0.966  1.00  0.00           C  
HETATM   47  C39 UNL     1       0.469  -3.716  -2.325  1.00  0.00           C  
HETATM   48  C40 UNL     1       1.689  -3.943  -0.276  1.00  0.00           C  
HETATM   49  O9  UNL     1       2.797  -4.194  -1.126  1.00  0.00           O  
HETATM   50  O10 UNL     1       3.068  -2.612  -3.753  1.00  0.00           O  
HETATM   51  C41 UNL     1       3.366  -2.329  -5.039  1.00  0.00           C  
HETATM   52  C42 UNL     1       3.695  -3.556  -5.839  1.00  0.00           C  
HETATM   53  O11 UNL     1       3.688  -4.718  -5.361  1.00  0.00           O  
HETATM   54  O12 UNL     1       4.035  -3.457  -7.191  1.00  0.00           O  
HETATM   55  C43 UNL     1       4.398  -1.296  -5.310  1.00  0.00           C  
HETATM   56  O13 UNL     1       5.667  -1.918  -5.395  1.00  0.00           O  
HETATM   57  C44 UNL     1       4.495  -0.171  -4.347  1.00  0.00           C  
HETATM   58  O14 UNL     1       5.798   0.310  -4.378  1.00  0.00           O  
HETATM   59  O15 UNL     1       6.784   0.752  -2.016  1.00  0.00           O  
HETATM   60  C45 UNL     1       7.969   0.191  -1.642  1.00  0.00           C  
HETATM   61  C46 UNL     1       8.576  -0.634  -2.764  1.00  0.00           C  
HETATM   62  O16 UNL     1       7.801  -1.681  -3.182  1.00  0.00           O  
HETATM   63  C47 UNL     1       7.865  -0.573  -0.370  1.00  0.00           C  
HETATM   64  O17 UNL     1       9.172  -0.808   0.162  1.00  0.00           O  
HETATM   65  C48 UNL     1       7.047   0.110   0.682  1.00  0.00           C  
HETATM   66  O18 UNL     1       7.758   1.249   1.121  1.00  0.00           O  
HETATM   67  C49 UNL     1       4.542   0.821   3.201  1.00  0.00           C  
HETATM   68  O19 UNL     1       3.626  -0.058   3.717  1.00  0.00           O  
HETATM   69  C50 UNL     1       4.449   2.131   3.961  1.00  0.00           C  
HETATM   70  O20 UNL     1       5.747   2.665   4.154  1.00  0.00           O  
HETATM   71  C51 UNL     1       3.642   3.149   3.227  1.00  0.00           C  
HETATM   72  O21 UNL     1       4.483   4.098   2.631  1.00  0.00           O  
HETATM   73  H1  UNL     1       1.430   1.740   3.887  1.00  0.00           H  
HETATM   74  H2  UNL     1       1.010   3.412   3.424  1.00  0.00           H  
HETATM   75  H3  UNL     1       0.535   2.108   2.301  1.00  0.00           H  
HETATM   76  H4  UNL     1       2.433   3.419   1.525  1.00  0.00           H  
HETATM   77  H5  UNL     1       4.864   2.100   1.533  1.00  0.00           H  
HETATM   78  H6  UNL     1       5.696   1.702   0.173  1.00  0.00           H  
HETATM   79  H7  UNL     1       5.942  -0.943  -1.461  1.00  0.00           H  
HETATM   80  H8  UNL     1       5.095  -1.477  -2.764  1.00  0.00           H  
HETATM   81  H9  UNL     1       2.171  -0.917  -3.326  1.00  0.00           H  
HETATM   82  H10 UNL     1       0.758  -1.248  -2.179  1.00  0.00           H  
HETATM   83  H11 UNL     1       1.972  -0.782   0.530  1.00  0.00           H  
HETATM   84  H12 UNL     1       1.341   0.325  -0.685  1.00  0.00           H  
HETATM   85  H13 UNL     1      -0.084   0.017   1.328  1.00  0.00           H  
HETATM   86  H14 UNL     1      -0.919  -0.010  -0.233  1.00  0.00           H  
HETATM   87  H15 UNL     1       0.176  -3.442   2.110  1.00  0.00           H  
HETATM   88  H16 UNL     1       1.118  -1.833   1.996  1.00  0.00           H  
HETATM   89  H17 UNL     1      -0.344  -1.980   2.918  1.00  0.00           H  
HETATM   90  H18 UNL     1      -0.930  -3.906   0.062  1.00  0.00           H  
HETATM   91  H19 UNL     1      -1.532  -2.988  -2.341  1.00  0.00           H  
HETATM   92  H20 UNL     1      -1.320  -1.394  -1.649  1.00  0.00           H  
HETATM   93  H21 UNL     1      -3.351  -3.587  -1.180  1.00  0.00           H  
HETATM   94  H22 UNL     1      -3.589  -1.924  -1.699  1.00  0.00           H  
HETATM   95  H23 UNL     1      -4.326  -4.120   0.306  1.00  0.00           H  
HETATM   96  H24 UNL     1      -3.270  -3.988   1.669  1.00  0.00           H  
HETATM   97  H25 UNL     1      -4.772  -3.128   1.828  1.00  0.00           H  
HETATM   98  H26 UNL     1      -2.055  -2.985   1.932  1.00  0.00           H  
HETATM   99  H27 UNL     1      -2.490  -1.628   3.521  1.00  0.00           H  
HETATM  100  H28 UNL     1      -1.492  -0.412   2.756  1.00  0.00           H  
HETATM  101  H29 UNL     1      -3.815   0.457   3.318  1.00  0.00           H  
HETATM  102  H30 UNL     1      -5.538   1.294   2.509  1.00  0.00           H  
HETATM  103  H31 UNL     1      -7.680  -0.377   1.117  1.00  0.00           H  
HETATM  104  H32 UNL     1      -7.079  -0.526   2.766  1.00  0.00           H  
HETATM  105  H33 UNL     1      -7.182   0.641   4.199  1.00  0.00           H  
HETATM  106  H34 UNL     1      -8.378   1.949   4.340  1.00  0.00           H  
HETATM  107  H35 UNL     1      -6.730   2.417   3.865  1.00  0.00           H  
HETATM  108  H36 UNL     1      -9.852   1.468   3.208  1.00  0.00           H  
HETATM  109  H37 UNL     1      -9.784   1.601   1.367  1.00  0.00           H  
HETATM  110  H38 UNL     1      -9.499   0.022   2.137  1.00  0.00           H  
HETATM  111  H39 UNL     1      -7.691   3.527   2.236  1.00  0.00           H  
HETATM  112  H40 UNL     1      -8.285   2.827   0.728  1.00  0.00           H  
HETATM  113  H41 UNL     1      -5.472   3.004   1.799  1.00  0.00           H  
HETATM  114  H42 UNL     1      -6.352   6.381  -1.085  1.00  0.00           H  
HETATM  115  H43 UNL     1      -4.927   5.609  -1.959  1.00  0.00           H  
HETATM  116  H44 UNL     1      -4.157   7.424   1.560  1.00  0.00           H  
HETATM  117  H45 UNL     1      -7.135   2.350  -1.054  1.00  0.00           H  
HETATM  118  H46 UNL     1      -7.923   1.027  -0.239  1.00  0.00           H  
HETATM  119  H47 UNL     1      -6.722   0.726  -1.515  1.00  0.00           H  
HETATM  120  H48 UNL     1      -4.649   1.885  -1.345  1.00  0.00           H  
HETATM  121  H49 UNL     1      -3.758   1.875   0.194  1.00  0.00           H  
HETATM  122  H50 UNL     1      -3.180  -0.035  -1.149  1.00  0.00           H  
HETATM  123  H51 UNL     1      -4.873  -0.378  -1.557  1.00  0.00           H  
HETATM  124  H52 UNL     1      -6.336  -1.376  -0.608  1.00  0.00           H  
HETATM  125  H53 UNL     1      -5.466  -2.840  -0.421  1.00  0.00           H  
HETATM  126  H54 UNL     1      -6.203  -2.157   1.045  1.00  0.00           H  
HETATM  127  H55 UNL     1      -0.306  -4.519  -2.226  1.00  0.00           H  
HETATM  128  H56 UNL     1       1.390  -4.317  -2.578  1.00  0.00           H  
HETATM  129  H57 UNL     1       0.331  -3.025  -3.147  1.00  0.00           H  
HETATM  130  H58 UNL     1       2.032  -3.588   0.708  1.00  0.00           H  
HETATM  131  H59 UNL     1       1.262  -4.951  -0.097  1.00  0.00           H  
HETATM  132  H60 UNL     1       3.625  -3.847  -0.728  1.00  0.00           H  
HETATM  133  H61 UNL     1       2.408  -1.961  -5.521  1.00  0.00           H  
HETATM  134  H62 UNL     1       3.667  -2.659  -7.718  1.00  0.00           H  
HETATM  135  H63 UNL     1       4.256  -0.815  -6.329  1.00  0.00           H  
HETATM  136  H64 UNL     1       6.218  -1.499  -6.123  1.00  0.00           H  
HETATM  137  H65 UNL     1       3.768   0.649  -4.534  1.00  0.00           H  
HETATM  138  H66 UNL     1       5.870   1.189  -4.782  1.00  0.00           H  
HETATM  139  H67 UNL     1       8.673   1.058  -1.440  1.00  0.00           H  
HETATM  140  H68 UNL     1       8.778   0.047  -3.616  1.00  0.00           H  
HETATM  141  H69 UNL     1       9.583  -1.000  -2.419  1.00  0.00           H  
HETATM  142  H70 UNL     1       7.734  -2.342  -2.425  1.00  0.00           H  
HETATM  143  H71 UNL     1       7.468  -1.591  -0.526  1.00  0.00           H  
HETATM  144  H72 UNL     1       9.870  -0.540  -0.460  1.00  0.00           H  
HETATM  145  H73 UNL     1       6.904  -0.512   1.566  1.00  0.00           H  
HETATM  146  H74 UNL     1       8.531   0.973   1.664  1.00  0.00           H  
HETATM  147  H75 UNL     1       5.553   0.420   3.383  1.00  0.00           H  
HETATM  148  H76 UNL     1       3.421  -0.751   3.041  1.00  0.00           H  
HETATM  149  H77 UNL     1       4.034   1.976   4.977  1.00  0.00           H  
HETATM  150  H78 UNL     1       6.435   2.112   3.704  1.00  0.00           H  
HETATM  151  H79 UNL     1       3.092   3.739   4.023  1.00  0.00           H  
HETATM  152  H80 UNL     1       5.393   4.090   2.967  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   71   76
CONECT    3    4
CONECT    4    5   67   77
CONECT    5    6
CONECT    6    7   65   78
CONECT    7    8   59   79
CONECT    8    9
CONECT    9   10   57   80
CONECT   10   11   50   81
CONECT   11   12
CONECT   12   13   46   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   17   22
CONECT   16   87   88   89
CONECT   17   18   46   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   22   44
CONECT   21   95   96   97
CONECT   22   23   98
CONECT   23   24   99  100
CONECT   24   25   25  101
CONECT   25   26   44
CONECT   26   27   40  102
CONECT   27   28  103  104
CONECT   28   29   30   31
CONECT   29  105  106  107
CONECT   30  108  109  110
CONECT   31   32  111  112
CONECT   32   33   40  113
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  114  115
CONECT   37   38   38   39
CONECT   39  116
CONECT   40   41   42
CONECT   41  117  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45
CONECT   45  124  125  126
CONECT   46   47   48
CONECT   47  127  128  129
CONECT   48   49  130  131
CONECT   49  132
CONECT   50   51
CONECT   51   52   55  133
CONECT   52   53   53   54
CONECT   54  134
CONECT   55   56   57  135
CONECT   56  136
CONECT   57   58  137
CONECT   58  138
CONECT   59   60
CONECT   60   61   63  139
CONECT   61   62  140  141
CONECT   62  142
CONECT   63   64   65  143
CONECT   64  144
CONECT   65   66  145
CONECT   66  146
CONECT   67   68   69  147
CONECT   68  148
CONECT   69   70   71  149
CONECT   70  150
CONECT   71   72  151
CONECT   72  152
END
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SMILES for HMDB0038316 (Pisumsaponin I)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC(=O)CC(O)=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0038316 (Pisumsaponin I)

InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-Pisumsaponin IHMDB
6-({9-[(2-carboxyacetyl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC51H80O21
Average Molecular Weight1029.1683
Monoisotopic Molecular Weight1028.519209622
IUPAC Name6-({9-[(2-carboxyacetyl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name6-({9-[(2-carboxyacetyl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry Number333334-36-4
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC(=O)CC(O)=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)
InChI KeyUZZVCPOZXWRBFO-UHFFFAOYSA-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
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Benzoate ester
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.14ALOGPS
logP1.28ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area338.35 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity246.26 m³·mol⁻¹ChemAxon
Polarizability109.33 ųChemAxon
Number of Rings8ChemAxon
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]-342.35730932474
DeepCCS[M+Na]+316.59330932474
AllCCS[M+H]+318.432859911
AllCCS[M+H-H2O]+318.732859911
AllCCS[M+NH4]+318.032859911
AllCCS[M+Na]+317.932859911
AllCCS[M-H]-260.132859911
AllCCS[M+Na-2H]-266.432859911
AllCCS[M+HCOO]-273.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pisumsaponin I 6V, Positive-QTOFsplash10-004i-9120630010-762d6fbee427c9c59f242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pisumsaponin I 6V, Positive-QTOFsplash10-004i-9120630010-a45f29bb29ed39502a2b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pisumsaponin I 6V, Negative-QTOFsplash10-004i-9000000004-c8f4705fbb1ff2f432e62021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 10V, Positive-QTOFsplash10-0j6s-8100091663-d51a2f088ed9068fda6e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 20V, Positive-QTOFsplash10-0fvj-3100291640-c20da44437c73938f7182015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 40V, Positive-QTOFsplash10-0002-4400292420-06dc7e47ea2bfa47c58c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 10V, Negative-QTOFsplash10-01t9-9301040435-95677b06d2c4151b8d202015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 20V, Negative-QTOFsplash10-08i3-6903152320-40fa65e07fae4ece840a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 40V, Negative-QTOFsplash10-03dl-5901141100-71967694a43673161c342015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 10V, Positive-QTOFsplash10-004i-6110000974-b1a503a12757672e2ef72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 20V, Positive-QTOFsplash10-00or-3901120660-3208c79f0db816df30a72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 40V, Positive-QTOFsplash10-002r-9301011301-a4438b865834f58cf2d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 10V, Negative-QTOFsplash10-0a4i-9200000004-adc3cf07a2dbe801c0862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 20V, Negative-QTOFsplash10-0a4i-9200000103-fb72781646240152a7f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumsaponin I 40V, Negative-QTOFsplash10-0006-9100000001-13173fd32db084541d162021-09-25Wishart 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 IDFDB017649
KNApSAcK IDC00033310
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85194431
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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