Hmdb loader

Showing metabocard for Lablabsaponin I (HMDB0041042)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:40:54 UTC
Update Date2022-03-07 02:56:51 UTC
HMDB IDHMDB0041042
Secondary Accession Numbers
  • HMDB41042
Metabolite Identification
Common NameLablabsaponin I
DescriptionLablabsaponin 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 Lablabsaponin I.
Structure
Data?1563863617
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041042 (Lablabsaponin I)


  Mrv0541 02241208352D          

 76 84  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041042 (Lablabsaponin I)

HMDB0041042
     RDKit          3D
Lablabsaponin I
158166  0  0  0  0  0  0  0  0999 V2000
  -13.7266    1.8897    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6751    0.8921    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -0.3265    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8880   -0.7009    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7705   -1.3107    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5943   -2.3227    1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9247   -1.0607   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041042 (Lablabsaponin I)


  Mrv0541 02241208352D          

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M  END
> <DATABASE_ID>
HMDB0041042

> <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(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68)

> <INCHI_KEY>
HTYROAGMQCIQGD-UHFFFAOYSA-N

> <FORMULA>
C54H82O22

> <MOLECULAR_WEIGHT>
1083.2157

> <EXACT_MASS>
1082.529774308

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
114.96213777806807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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>
1.79

> <JCHEM_LOGP>
0.6538033436666675

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.982199841525428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317886365569707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604

> <JCHEM_POLAR_SURFACE_AREA>
347.58

> <JCHEM_REFRACTIVITY>
262.5709000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 HMDB0041042 (Lablabsaponin I)

HMDB0041042
     RDKit          3D
Lablabsaponin I
158166  0  0  0  0  0  0  0  0999 V2000
  -13.7266    1.8897    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6751    0.8921    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -0.3265    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8880   -0.7009    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7705   -1.3107    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5943   -2.3227    1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9247   -1.0607   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4756    0.3691   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5158    0.5841    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489    1.1672   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    2.6191    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310    2.7066    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7728    4.1760    1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3905    2.2218    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7847   -4.0473   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -4.2143   -4.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -4.8241   -1.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -1.7380   -2.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7213   -4.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.5455   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.5989   -2.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9526   -0.3260    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -1.2471    1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -2.2496    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633   -3.4195    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8528   -0.5035   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439    0.1780   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909    0.4601   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    1.2473    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677    2.5941    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0509    3.0177   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193    4.3306   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    5.0365   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221    5.1333   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    5.2177   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    4.7438    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218    5.2384    2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.2740    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    2.8930    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.7028    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -3.7461    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -3.4808   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -4.5080   -1.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -2.2202    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -1.8077   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -1.5610   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.0942    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -2.2473    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.0002   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.1162   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -0.6238   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    0.3283   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1027    0.4064   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356   -1.0234    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8230   -1.3310    1.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5990    1.2378   -0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8320    2.6219   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0827    0.6892   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    1.2390   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3475    3.0019    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    3.2186   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2475    4.7792    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4418    1.0879   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    2.9302   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8103    4.2608   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    4.4289   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.9770   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.3148    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.2045   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007    5.5067   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    5.2694    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    4.4924    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259    2.9307    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    2.7282    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -3.3113    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -4.5684    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.2497    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -2.8182   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -3.9792   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -4.7323   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -3.0493    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.5029   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.8366   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.8603   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -2.5097   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -1.8572    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.8158    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -2.9719   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    1.3041   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.0345   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    2.1108   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -1.5713   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499   -0.7578   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.1596   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029    1.3011   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.7730   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
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 71154  1  0
 71155  1  0
 72156  1  0
 72157  1  0
 74158  1  0
M  END
Download

PDB for HMDB0041042 (Lablabsaponin I)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.645   2.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.645   0.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.314   3.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.314   0.012   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.969   0.012   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.984   2.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.984   0.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.091  -1.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.544  -1.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.318  -0.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.647   3.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.984   3.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.647   0.012   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.004  -1.324   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.649   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.318  -2.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.678   2.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.647   4.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.678   0.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.008   3.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.678   3.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.678   5.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.008   4.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.339   2.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.008   1.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.339   5.397   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.657   3.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.657   4.633   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.339   6.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.988   5.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.994   3.856   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.657   7.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.988   6.918   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.318   4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.994   2.316   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.427   9.013   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.887   9.013   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.649   5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.961   4.590   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.649   6.918   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.974  -0.758   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.649  -3.074   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.988  -3.074   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.974  -2.304   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.305   0.018   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.311  -3.074   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.641  -0.745   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.298   1.559   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.649  -4.614   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.988  -4.614   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.318  -5.378   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.651  -5.378   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.318  -6.918   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.651  -6.918   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.321  -4.608   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.988  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.655  -7.694   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.988  -9.235   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.986  -6.918   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.314  -7.676   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.984  -5.378   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.934  -6.918   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.579  -4.651   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.579  -7.651   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.733  -5.378   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.554  -3.111   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.733  -6.918   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.567  -9.179   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.064  -7.700   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.058  -4.596   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      11.305   5.390   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.961   7.701   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.305   6.918   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.641   4.633   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.641   7.676   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.955   9.235   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    8    9                                             
CONECT    5    2   10                                                       
CONECT    6    3    7   11   12                                             
CONECT    7    4    6   13                                                  
CONECT    8    4                                                            
CONECT    9    4   14                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   17   18                                                  
CONECT   12    6                                                            
CONECT   13    7   19                                                       
CONECT   14    9                                                            
CONECT   15   10   41                                                       
CONECT   16   10   42   43                                                  
CONECT   17   11   19   20   21                                             
CONECT   18   11   22                                                       
CONECT   19   13   17                                                       
CONECT   20   17   23   24   25                                             
CONECT   21   17                                                            
CONECT   22   18   23                                                       
CONECT   23   20   22   26                                                  
CONECT   24   20   27                                                       
CONECT   25   20                                                            
CONECT   26   23   28   29                                                  
CONECT   27   24   28                                                       
CONECT   28   26   27   30   31                                             
CONECT   29   26   32                                                       
CONECT   30   28   33   34                                                  
CONECT   31   28   35                                                       
CONECT   32   29   33   36   37                                             
CONECT   33   30   32                                                       
CONECT   34   30   38                                                       
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38   71                                                       
CONECT   40   38   72                                                       
CONECT   41   15   44   45                                                  
CONECT   42   16   44   49                                                  
CONECT   43   16   50                                                       
CONECT   44   41   42   46                                                  
CONECT   45   41   47   48                                                  
CONECT   46   44                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   42                                                            
CONECT   50   43   51   52                                                  
CONECT   51   50   53                                                       
CONECT   52   50   54   55                                                  
CONECT   53   51   56   57                                                  
CONECT   54   52   56   60                                                  
CONECT   55   52   61                                                       
CONECT   56   53   54   58                                                  
CONECT   57   53   59                                                       
CONECT   58   56                                                            
CONECT   59   57                                                            
CONECT   60   54                                                            
CONECT   61   55   62   63                                                  
CONECT   62   61   64                                                       
CONECT   63   61   65   66                                                  
CONECT   64   62   67   68                                                  
CONECT   65   63   67   70                                                  
CONECT   66   63                                                            
CONECT   67   64   65   69                                                  
CONECT   68   64                                                            
CONECT   69   67                                                            
CONECT   70   65                                                            
CONECT   71   39   73   74                                                  
CONECT   72   40   73   76                                                  
CONECT   73   71   72   75                                                  
CONECT   74   71                                                            
CONECT   75   73                                                            
CONECT   76   72                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0041042 (Lablabsaponin I)

COMPND    HMDB0041042
HETATM    1  C1  UNL     1     -13.727   1.890   0.573  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.675   0.892   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.809  -0.327   0.728  1.00  0.00           C  
HETATM    4  O1  UNL     1     -13.888  -0.701   1.541  1.00  0.00           O  
HETATM    5  C4  UNL     1     -11.770  -1.311   0.393  1.00  0.00           C  
HETATM    6  O2  UNL     1     -11.594  -2.323   1.095  1.00  0.00           O  
HETATM    7  C5  UNL     1     -10.925  -1.061  -0.824  1.00  0.00           C  
HETATM    8  C6  UNL     1     -10.476   0.369  -0.775  1.00  0.00           C  
HETATM    9  O3  UNL     1      -9.516   0.584   0.208  1.00  0.00           O  
HETATM   10  C7  UNL     1      -8.349   1.167  -0.292  1.00  0.00           C  
HETATM   11  C8  UNL     1      -8.315   2.619   0.147  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.831   2.707   1.552  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.773   4.176   1.956  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.699   1.990   2.530  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.390   2.222   1.547  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.237   0.806   1.065  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.786   0.581   0.855  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.960   0.935   1.840  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.495   0.718   1.645  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.276  -0.730   1.171  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.831  -1.059   1.089  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.340  -1.361   2.515  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.020   0.087   0.613  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.383  -0.234   0.164  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.867  -1.634   0.244  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.832  -1.786  -0.783  1.00  0.00           O  
HETATM   27  C23 UNL     1       4.091  -2.065  -0.333  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.723  -3.105  -0.947  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.785  -3.059  -2.304  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.785  -4.047  -2.782  1.00  0.00           C  
HETATM   31  O6  UNL     1       6.045  -4.214  -4.001  1.00  0.00           O  
HETATM   32  O7  UNL     1       6.466  -4.824  -1.863  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.154  -1.738  -2.901  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.759  -1.721  -4.228  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.599  -0.545  -2.134  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.181   0.599  -2.624  1.00  0.00           O  
HETATM   37  C28 UNL     1       4.929  -0.810  -0.679  1.00  0.00           C  
HETATM   38  O10 UNL     1       6.265  -1.116  -0.617  1.00  0.00           O  
HETATM   39  C29 UNL     1       6.953  -0.326   0.334  1.00  0.00           C  
HETATM   40  O11 UNL     1       7.542  -1.247   1.199  1.00  0.00           O  
HETATM   41  C30 UNL     1       8.092  -2.250   0.417  1.00  0.00           C  
HETATM   42  C31 UNL     1       8.563  -3.420   1.260  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.496  -3.960   1.961  1.00  0.00           O  
HETATM   44  C32 UNL     1       9.255  -1.696  -0.340  1.00  0.00           C  
HETATM   45  O13 UNL     1      10.256  -1.342   0.570  1.00  0.00           O  
HETATM   46  C33 UNL     1       8.853  -0.504  -1.184  1.00  0.00           C  
HETATM   47  O14 UNL     1      10.044   0.178  -1.508  1.00  0.00           O  
HETATM   48  C34 UNL     1       7.991   0.460  -0.416  1.00  0.00           C  
HETATM   49  O15 UNL     1       8.792   1.247   0.345  1.00  0.00           O  
HETATM   50  C35 UNL     1       8.768   2.594   0.108  1.00  0.00           C  
HETATM   51  O16 UNL     1      10.051   3.018  -0.262  1.00  0.00           O  
HETATM   52  C36 UNL     1      10.019   4.331  -0.736  1.00  0.00           C  
HETATM   53  C37 UNL     1      11.327   5.036  -0.551  1.00  0.00           C  
HETATM   54  C38 UNL     1       8.922   5.133  -0.120  1.00  0.00           C  
HETATM   55  O17 UNL     1       7.778   5.218  -0.946  1.00  0.00           O  
HETATM   56  C39 UNL     1       8.575   4.744   1.274  1.00  0.00           C  
HETATM   57  O18 UNL     1       9.522   5.238   2.199  1.00  0.00           O  
HETATM   58  C40 UNL     1       8.427   3.274   1.411  1.00  0.00           C  
HETATM   59  O19 UNL     1       7.163   2.893   1.872  1.00  0.00           O  
HETATM   60  C41 UNL     1       0.822  -2.703   0.108  1.00  0.00           C  
HETATM   61  C42 UNL     1       0.973  -3.746   1.231  1.00  0.00           C  
HETATM   62  C43 UNL     1       1.114  -3.481  -1.170  1.00  0.00           C  
HETATM   63  O20 UNL     1       0.190  -4.508  -1.377  1.00  0.00           O  
HETATM   64  C44 UNL     1      -0.584  -2.220   0.172  1.00  0.00           C  
HETATM   65  C45 UNL     1      -1.081  -1.808  -1.179  1.00  0.00           C  
HETATM   66  C46 UNL     1      -2.557  -1.561  -1.222  1.00  0.00           C  
HETATM   67  C47 UNL     1      -3.176  -1.094   0.054  1.00  0.00           C  
HETATM   68  C48 UNL     1      -4.098  -2.247   0.526  1.00  0.00           C  
HETATM   69  C49 UNL     1      -4.153  -0.000  -0.344  1.00  0.00           C  
HETATM   70  C50 UNL     1      -3.552   1.116  -1.140  1.00  0.00           C  
HETATM   71  C51 UNL     1      -5.212  -0.624  -1.252  1.00  0.00           C  
HETATM   72  C52 UNL     1      -6.379   0.328  -1.407  1.00  0.00           C  
HETATM   73  C53 UNL     1      -7.103   0.406  -0.068  1.00  0.00           C  
HETATM   74  C54 UNL     1      -7.536  -1.023   0.216  1.00  0.00           C  
HETATM   75  O21 UNL     1      -7.823  -1.331   1.364  1.00  0.00           O  
HETATM   76  O22 UNL     1     -11.599   1.238  -0.567  1.00  0.00           O  
HETATM   77  H1  UNL     1     -13.473   2.447   1.480  1.00  0.00           H  
HETATM   78  H2  UNL     1     -13.832   2.622  -0.267  1.00  0.00           H  
HETATM   79  H3  UNL     1     -14.718   1.434   0.706  1.00  0.00           H  
HETATM   80  H4  UNL     1     -13.697  -0.700   2.548  1.00  0.00           H  
HETATM   81  H5  UNL     1     -10.048  -1.716  -0.878  1.00  0.00           H  
HETATM   82  H6  UNL     1     -11.570  -1.263  -1.710  1.00  0.00           H  
HETATM   83  H7  UNL     1     -10.083   0.689  -1.779  1.00  0.00           H  
HETATM   84  H8  UNL     1      -8.538   1.239  -1.409  1.00  0.00           H  
HETATM   85  H9  UNL     1      -9.348   3.002   0.110  1.00  0.00           H  
HETATM   86  H10 UNL     1      -7.672   3.219  -0.520  1.00  0.00           H  
HETATM   87  H11 UNL     1      -7.247   4.779   1.193  1.00  0.00           H  
HETATM   88  H12 UNL     1      -8.777   4.608   2.119  1.00  0.00           H  
HETATM   89  H13 UNL     1      -7.216   4.271   2.910  1.00  0.00           H  
HETATM   90  H14 UNL     1      -9.726   1.902   2.119  1.00  0.00           H  
HETATM   91  H15 UNL     1      -8.366   0.978   2.781  1.00  0.00           H  
HETATM   92  H16 UNL     1      -8.822   2.568   3.484  1.00  0.00           H  
HETATM   93  H17 UNL     1      -5.799   2.956   0.985  1.00  0.00           H  
HETATM   94  H18 UNL     1      -6.085   2.262   2.626  1.00  0.00           H  
HETATM   95  H19 UNL     1      -6.502   0.161   1.959  1.00  0.00           H  
HETATM   96  H20 UNL     1      -4.329   1.369   2.770  1.00  0.00           H  
HETATM   97  H21 UNL     1      -2.036   1.464   1.010  1.00  0.00           H  
HETATM   98  H22 UNL     1      -2.022   0.815   2.645  1.00  0.00           H  
HETATM   99  H23 UNL     1      -2.656  -1.281   2.094  1.00  0.00           H  
HETATM  100  H24 UNL     1      -0.862  -0.715   3.262  1.00  0.00           H  
HETATM  101  H25 UNL     1      -0.607  -2.388   2.811  1.00  0.00           H  
HETATM  102  H26 UNL     1       0.731  -1.107   2.641  1.00  0.00           H  
HETATM  103  H27 UNL     1      -0.545   0.732  -0.130  1.00  0.00           H  
HETATM  104  H28 UNL     1       0.103   0.784   1.503  1.00  0.00           H  
HETATM  105  H29 UNL     1       2.161   0.379   0.724  1.00  0.00           H  
HETATM  106  H30 UNL     1       1.552   0.133  -0.898  1.00  0.00           H  
HETATM  107  H31 UNL     1       2.492  -1.802   1.182  1.00  0.00           H  
HETATM  108  H32 UNL     1       4.191  -2.156   0.758  1.00  0.00           H  
HETATM  109  H33 UNL     1       3.819  -3.368  -2.803  1.00  0.00           H  
HETATM  110  H34 UNL     1       6.205  -4.909  -0.887  1.00  0.00           H  
HETATM  111  H35 UNL     1       6.277  -1.659  -2.844  1.00  0.00           H  
HETATM  112  H36 UNL     1       4.412  -2.605  -4.505  1.00  0.00           H  
HETATM  113  H37 UNL     1       3.496  -0.512  -2.248  1.00  0.00           H  
HETATM  114  H38 UNL     1       5.392   0.433  -3.593  1.00  0.00           H  
HETATM  115  H39 UNL     1       4.628   0.011   0.003  1.00  0.00           H  
HETATM  116  H40 UNL     1       6.198   0.319   0.788  1.00  0.00           H  
HETATM  117  H41 UNL     1       7.371  -2.663  -0.321  1.00  0.00           H  
HETATM  118  H42 UNL     1       9.359  -3.050   1.925  1.00  0.00           H  
HETATM  119  H43 UNL     1       8.990  -4.184   0.581  1.00  0.00           H  
HETATM  120  H44 UNL     1       7.759  -4.067   2.920  1.00  0.00           H  
HETATM  121  H45 UNL     1       9.700  -2.444  -1.030  1.00  0.00           H  
HETATM  122  H46 UNL     1      11.167  -1.501   0.221  1.00  0.00           H  
HETATM  123  H47 UNL     1       8.408  -0.835  -2.120  1.00  0.00           H  
HETATM  124  H48 UNL     1      10.372  -0.142  -2.383  1.00  0.00           H  
HETATM  125  H49 UNL     1       7.442   1.088  -1.144  1.00  0.00           H  
HETATM  126  H50 UNL     1       8.097   2.930  -0.670  1.00  0.00           H  
HETATM  127  H51 UNL     1       9.810   4.261  -1.830  1.00  0.00           H  
HETATM  128  H52 UNL     1      12.188   4.429  -0.922  1.00  0.00           H  
HETATM  129  H53 UNL     1      11.357   5.977  -1.135  1.00  0.00           H  
HETATM  130  H54 UNL     1      11.524   5.315   0.501  1.00  0.00           H  
HETATM  131  H55 UNL     1       9.281   6.204  -0.069  1.00  0.00           H  
HETATM  132  H56 UNL     1       7.001   5.507  -0.425  1.00  0.00           H  
HETATM  133  H57 UNL     1       7.611   5.269   1.557  1.00  0.00           H  
HETATM  134  H58 UNL     1       9.929   4.492   2.712  1.00  0.00           H  
HETATM  135  H59 UNL     1       9.126   2.931   2.234  1.00  0.00           H  
HETATM  136  H60 UNL     1       6.518   2.728   1.164  1.00  0.00           H  
HETATM  137  H61 UNL     1       1.487  -3.311   2.113  1.00  0.00           H  
HETATM  138  H62 UNL     1       1.677  -4.568   0.904  1.00  0.00           H  
HETATM  139  H63 UNL     1       0.026  -4.250   1.450  1.00  0.00           H  
HETATM  140  H64 UNL     1       1.230  -2.818  -2.039  1.00  0.00           H  
HETATM  141  H65 UNL     1       2.092  -3.979  -1.007  1.00  0.00           H  
HETATM  142  H66 UNL     1       0.069  -4.732  -2.313  1.00  0.00           H  
HETATM  143  H67 UNL     1      -1.272  -3.049   0.514  1.00  0.00           H  
HETATM  144  H68 UNL     1      -0.783  -2.503  -1.986  1.00  0.00           H  
HETATM  145  H69 UNL     1      -0.568  -0.837  -1.435  1.00  0.00           H  
HETATM  146  H70 UNL     1      -2.729  -0.860  -2.080  1.00  0.00           H  
HETATM  147  H71 UNL     1      -3.021  -2.510  -1.574  1.00  0.00           H  
HETATM  148  H72 UNL     1      -4.949  -1.857   1.081  1.00  0.00           H  
HETATM  149  H73 UNL     1      -3.498  -2.816   1.302  1.00  0.00           H  
HETATM  150  H74 UNL     1      -4.294  -2.972  -0.261  1.00  0.00           H  
HETATM  151  H75 UNL     1      -4.091   1.304  -2.117  1.00  0.00           H  
HETATM  152  H76 UNL     1      -2.508   1.034  -1.408  1.00  0.00           H  
HETATM  153  H77 UNL     1      -3.670   2.111  -0.615  1.00  0.00           H  
HETATM  154  H78 UNL     1      -5.602  -1.571  -0.906  1.00  0.00           H  
HETATM  155  H79 UNL     1      -4.750  -0.758  -2.247  1.00  0.00           H  
HETATM  156  H80 UNL     1      -7.086  -0.160  -2.113  1.00  0.00           H  
HETATM  157  H81 UNL     1      -6.103   1.301  -1.809  1.00  0.00           H  
HETATM  158  H82 UNL     1      -7.601  -1.773  -0.538  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    3   76
CONECT    3    4    5
CONECT    4   80
CONECT    5    6    6    7
CONECT    7    8   81   82
CONECT    8    9   76   83
CONECT    9   10
CONECT   10   11   73   84
CONECT   11   12   85   86
CONECT   12   13   14   15
CONECT   13   87   88   89
CONECT   14   90   91   92
CONECT   15   16   93   94
CONECT   16   17   73   95
CONECT   17   18   18   69
CONECT   18   19   96
CONECT   19   20   97   98
CONECT   20   21   67   99
CONECT   21   22   23   64
CONECT   22  100  101  102
CONECT   23   24  103  104
CONECT   24   25  105  106
CONECT   25   26   60  107
CONECT   26   27
CONECT   27   28   37  108
CONECT   28   29
CONECT   29   30   33  109
CONECT   30   31   31   32
CONECT   32  110
CONECT   33   34   35  111
CONECT   34  112
CONECT   35   36   37  113
CONECT   36  114
CONECT   37   38  115
CONECT   38   39
CONECT   39   40   48  116
CONECT   40   41
CONECT   41   42   44  117
CONECT   42   43  118  119
CONECT   43  120
CONECT   44   45   46  121
CONECT   45  122
CONECT   46   47   48  123
CONECT   47  124
CONECT   48   49  125
CONECT   49   50
CONECT   50   51   58  126
CONECT   51   52
CONECT   52   53   54  127
CONECT   53  128  129  130
CONECT   54   55   56  131
CONECT   55  132
CONECT   56   57   58  133
CONECT   57  134
CONECT   58   59  135
CONECT   59  136
CONECT   60   61   62   64
CONECT   61  137  138  139
CONECT   62   63  140  141
CONECT   63  142
CONECT   64   65  143
CONECT   65   66  144  145
CONECT   66   67  146  147
CONECT   67   68   69
CONECT   68  148  149  150
CONECT   69   70   71
CONECT   70  151  152  153
CONECT   71   72  154  155
CONECT   72   73  156  157
CONECT   73   74
CONECT   74   75   75  158
END
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SMILES for HMDB0041042 (Lablabsaponin I)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0041042 (Lablabsaponin I)

InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-carboxylateHMDB
Chemical FormulaC54H82O22
Average Molecular Weight1083.2157
Monoisotopic Molecular Weight1082.529774308
IUPAC Name6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 Number161842-85-9
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68)
InChI KeyHTYROAGMQCIQGD-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
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dihydropyranone
  • Pyran
  • Fatty acyl
  • Oxane
  • Hydroxy acid
  • Vinylogous ester
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Primary alcohol
  • Aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.79ALOGPS
logP0.65ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area347.58 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity262.57 m³·mol⁻¹ChemAxon
Polarizability114.96 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]-351.57630932474
DeepCCS[M+Na]+325.59530932474
AllCCS[M+H]+328.832859911
AllCCS[M+H-H2O]+329.232859911
AllCCS[M+NH4]+328.532859911
AllCCS[M+Na]+328.332859911
AllCCS[M-H]-266.632859911
AllCCS[M+Na-2H]-272.832859911
AllCCS[M+HCOO]-279.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.4 minutes32390414
Predicted by Siyang on May 30, 202217.4337 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.69 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid142.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4138.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid133.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid238.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid640.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid834.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)396.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1257.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid772.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2195.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid529.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid545.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate217.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA245.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 10V, Positive-QTOFsplash10-0159-6100271709-01af4bae4aaf7cf399ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 20V, Positive-QTOFsplash10-055b-1400593626-394b6b9ee1996d7f0d272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 40V, Positive-QTOFsplash10-002b-5800592412-1fe6c80af21924cc67722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 10V, Negative-QTOFsplash10-03fr-9201030205-5c4d247a6691da64eff62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 20V, Negative-QTOFsplash10-03dj-6903141402-8c7e3b54f8033eef586c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 40V, Negative-QTOFsplash10-03mj-4901220111-fc3c6e4d5d848157eb6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 10V, Negative-QTOFsplash10-01q9-9000000104-ff5156668a556828416a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 20V, Negative-QTOFsplash10-0c29-9300000104-5e49f97127b36670c7082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 40V, Negative-QTOFsplash10-052f-9400000316-23b73b05eb11467a99e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 10V, Positive-QTOFsplash10-015i-4210000209-1f4dac05311f6e0cb6812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 20V, Positive-QTOFsplash10-02vi-1900010406-bd840f3757fd188386da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablabsaponin I 40V, Positive-QTOFsplash10-0002-9550220101-ae4d6d45a259204fb61d2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020914
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753016
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.