Hmdb loader

Showing metabocard for Acutoside C (HMDB0041138)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:47:26 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041138
Secondary Accession Numbers
  • HMDB41138
Metabolite Identification
Common NameAcutoside C
DescriptionAcutoside C 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 Acutoside C.
Structure
Data?1563863628
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041138 (Acutoside C)


  Mrv0541 02241209382D          

 84 93  0  0  0  0            999 V2000
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   -1.7848   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0041138 (Acutoside C)

HMDB0041138
     RDKit          3D
Acutoside C
178187  0  0  0  0  0  0  0  0999 V2000
   -9.7403   -0.8121    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019   -0.4724    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.0195   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8269   -0.7154   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -0.8368   -1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -1.8163   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -2.8420   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -2.2580   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -2.0653    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -2.4615    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1996   -0.2803    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.0811    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.3788    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.5356    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    1.6797    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    1.5172   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8562    1.4792    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4492   -1.9147   -1.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9279   -2.4851    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.3130    2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -3.0214    3.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -4.2338    3.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.9773    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.8292    3.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -2.2022    3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.8887    2.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -3.9533   -2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041138 (Acutoside C)


  Mrv0541 02241209382D          

 84 93  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041138

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3

> <INCHI_KEY>
YPIXJXFNNXQYKL-UHFFFAOYSA-N

> <FORMULA>
C58H94O26

> <MOLECULAR_WEIGHT>
1207.3514

> <EXACT_MASS>
1206.60333318

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
126.1735699835796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.6798084589999998

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176482525879091

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747992162239834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001

> <JCHEM_REFRACTIVITY>
283.7557

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041138 (Acutoside C)

HMDB0041138
     RDKit          3D
Acutoside C
178187  0  0  0  0  0  0  0  0999 V2000
   -9.7403   -0.8121    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019   -0.4724    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -1.0195   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8269   -0.7154   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -0.8368   -1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -1.8163   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -2.8420   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -2.2580   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -2.0653    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -2.4615    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.4452    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.2188    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.3835   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3338    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -2.5877   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.6709    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.1855    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.2803    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.0811    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.3788    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.5356    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    1.6797    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    1.5172   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    0.7643   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    1.5491    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    2.0753   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    3.4838   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.9517   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1596    5.2456   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    5.0013   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949    4.1334   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055    3.7578   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    3.3160    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    3.2125    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815    1.9468    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    1.3262    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616    0.1819    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    0.3710    1.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    0.7004    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8336    0.5959    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8562    1.4792    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007   -0.2429   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    0.4854   -1.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -0.7172   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492   -1.9147   -1.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911   -0.9882   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495   -1.2462   -0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -0.5740    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -1.0439    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -1.5826   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -0.6882    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -2.0206    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.2084   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.9022   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -0.3651   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -2.4851    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.3130    2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -3.0214    3.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -4.2338    3.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.9773    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.8292    3.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -2.2022    3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.8887    2.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -3.9533   -2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -3.7028   -3.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -2.3532   -3.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -2.2565   -5.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -1.2340   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -0.1392   -2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    0.6483   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4496    0.6499   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803    1.5480   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    1.5350    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5927    1.0260    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7058    1.3429   -0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5936    2.1894   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7063    3.3754   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041138 (Acutoside C)

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      -1.999  -4.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999  -6.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.332  -7.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.666  -6.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.666  -3.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.666  -4.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.332  -4.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.332  -2.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.999  -1.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.665  -2.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.001  -4.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.333  -4.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.333  -6.340   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.668  -7.110   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.003  -6.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.003  -4.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.668  -4.030   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.668  -2.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.333  -1.720   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.001  -2.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.992  -8.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.001  -7.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.010  -8.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.665  -5.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.665  -4.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.667  -4.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.002  -4.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.002  -2.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.334  -1.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334  -0.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.669   0.590   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.014   1.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.002   0.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.993   1.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.334  -4.800   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.334  -3.260   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.669  -2.490   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.001  -3.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.336  -2.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.668  -3.260   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.002  -2.490   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.001  -4.800   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.336  -5.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.668  -4.800   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.002  -5.570   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.336  -0.950   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.668  -0.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.668   1.360   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.336   2.130   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.002  -0.950   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.337  -0.180   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.672  -0.950   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.002   3.670   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.002   2.130   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.337   1.360   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.672   2.130   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.672   3.670   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.004   4.440   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.004   5.980   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.339   6.750   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.337   4.440   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.337   5.980   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.672   6.750   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.672   8.291   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.339   3.670   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -11.337  -7.110   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -12.669  -6.340   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -14.004  -7.110   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -15.339  -6.340   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.004  -4.030   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -12.669  -4.800   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -11.337  -4.030   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -11.337  -2.490   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -10.003  -1.720   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -10.003  -0.180   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -11.337   0.590   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -11.337   2.130   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.668   2.130   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -8.668   0.590   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -7.333  -0.180   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -6.001   0.590   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.229  -6.134   0.000  0.00  0.00           C+0
CONECT    1    2    7   27   84                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   24                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   13                                             
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   35                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   68                                                  
CONECT   18   17   19   74                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   76                                                  
CONECT   21   20   22   82                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    4   15   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   10   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   11   29   31   38                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   12   32   34   36                                             
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   30   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46                                                       
CONECT   46   42   45   47                                                  
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   50   55   57                                                  
CONECT   57   53   56   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65                                                       
CONECT   65   61   64   66                                                  
CONECT   66   65                                                            
CONECT   67   60                                                            
CONECT   68   17   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   69   72   74                                                  
CONECT   74   18   73   75                                                  
CONECT   75   74                                                            
CONECT   76   20   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   81                                                            
CONECT   81   77   80   82                                                  
CONECT   82   21   81   83                                                  
CONECT   83   82                                                            
CONECT   84    1                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END
Download

3D PDB for HMDB0041138 (Acutoside C)

COMPND    HMDB0041138
HETATM    1  C1  UNL     1      -9.740  -0.812   1.598  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.502  -0.472   0.126  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.304  -1.019  -0.216  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.827  -0.715  -1.481  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.461  -0.837  -1.508  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.950  -1.816  -2.324  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.206  -2.842  -1.466  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.123  -2.258  -0.794  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.135  -2.065   0.598  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.185  -2.461   1.159  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.990  -1.445   1.303  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.492  -0.219   0.560  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.348  -0.384  -0.382  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.276  -1.334   0.071  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.436  -2.588  -0.785  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.657  -1.671   1.449  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.025  -1.185   2.434  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.200  -0.280   2.331  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.616   0.081   0.930  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.106   0.379   0.876  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.642   0.536   2.311  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.450   1.680   0.198  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.447   1.517  -0.903  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.699   0.764  -0.457  1.00  0.00           C  
HETATM   25  O5  UNL     1       6.457   1.549   0.393  1.00  0.00           O  
HETATM   26  C21 UNL     1       7.611   2.075  -0.200  1.00  0.00           C  
HETATM   27  O6  UNL     1       7.364   3.484  -0.399  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.465   3.952  -1.091  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.160   5.246  -1.822  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.135   5.001  -2.713  1.00  0.00           O  
HETATM   31  C24 UNL     1       9.595   4.133  -0.099  1.00  0.00           C  
HETATM   32  O8  UNL     1      10.806   3.758  -0.656  1.00  0.00           O  
HETATM   33  C25 UNL     1       9.297   3.316   1.127  1.00  0.00           C  
HETATM   34  O9  UNL     1      10.384   3.212   1.980  1.00  0.00           O  
HETATM   35  C26 UNL     1       8.781   1.947   0.685  1.00  0.00           C  
HETATM   36  O10 UNL     1       9.890   1.326   0.086  1.00  0.00           O  
HETATM   37  C27 UNL     1      10.262   0.182   0.780  1.00  0.00           C  
HETATM   38  O11 UNL     1      11.527   0.371   1.311  1.00  0.00           O  
HETATM   39  C28 UNL     1      12.477   0.700   0.400  1.00  0.00           C  
HETATM   40  C29 UNL     1      13.834   0.596   1.129  1.00  0.00           C  
HETATM   41  O12 UNL     1      13.856   1.479   2.212  1.00  0.00           O  
HETATM   42  C30 UNL     1      12.601  -0.243  -0.779  1.00  0.00           C  
HETATM   43  O13 UNL     1      13.210   0.485  -1.802  1.00  0.00           O  
HETATM   44  C31 UNL     1      11.271  -0.717  -1.264  1.00  0.00           C  
HETATM   45  O14 UNL     1      11.449  -1.915  -1.980  1.00  0.00           O  
HETATM   46  C32 UNL     1      10.291  -0.988  -0.159  1.00  0.00           C  
HETATM   47  O15 UNL     1       9.050  -1.246  -0.734  1.00  0.00           O  
HETATM   48  C33 UNL     1       5.308  -0.574   0.059  1.00  0.00           C  
HETATM   49  C34 UNL     1       6.028  -1.044   1.278  1.00  0.00           C  
HETATM   50  C35 UNL     1       5.683  -1.583  -1.055  1.00  0.00           C  
HETATM   51  C36 UNL     1       3.813  -0.688   0.136  1.00  0.00           C  
HETATM   52  C37 UNL     1       3.328  -2.021   0.562  1.00  0.00           C  
HETATM   53  C38 UNL     1       1.945  -2.208  -0.016  1.00  0.00           C  
HETATM   54  C39 UNL     1       1.145  -0.902  -0.102  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.195  -0.365  -1.531  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.928  -2.485   1.540  1.00  0.00           C  
HETATM   57  C42 UNL     1      -1.995  -3.313   2.725  1.00  0.00           C  
HETATM   58  C43 UNL     1      -2.975  -3.021   3.787  1.00  0.00           C  
HETATM   59  C44 UNL     1      -3.918  -4.234   3.973  1.00  0.00           C  
HETATM   60  C45 UNL     1      -2.277  -2.977   5.167  1.00  0.00           C  
HETATM   61  C46 UNL     1      -3.824  -1.829   3.679  1.00  0.00           C  
HETATM   62  O16 UNL     1      -5.174  -2.202   3.702  1.00  0.00           O  
HETATM   63  C47 UNL     1      -3.476  -0.889   2.616  1.00  0.00           C  
HETATM   64  O17 UNL     1      -4.908  -3.953  -2.204  1.00  0.00           O  
HETATM   65  C48 UNL     1      -4.768  -3.703  -3.564  1.00  0.00           C  
HETATM   66  C49 UNL     1      -4.130  -2.353  -3.838  1.00  0.00           C  
HETATM   67  O18 UNL     1      -3.960  -2.257  -5.227  1.00  0.00           O  
HETATM   68  C50 UNL     1      -5.023  -1.234  -3.371  1.00  0.00           C  
HETATM   69  O19 UNL     1      -4.297  -0.139  -2.910  1.00  0.00           O  
HETATM   70  C51 UNL     1      -8.209   0.648  -1.952  1.00  0.00           C  
HETATM   71  O20 UNL     1      -9.450   0.650  -2.604  1.00  0.00           O  
HETATM   72  C52 UNL     1      -8.380   1.548  -0.736  1.00  0.00           C  
HETATM   73  O21 UNL     1      -7.240   1.535   0.041  1.00  0.00           O  
HETATM   74  C53 UNL     1      -9.593   1.026   0.007  1.00  0.00           C  
HETATM   75  O22 UNL     1     -10.706   1.343  -0.754  1.00  0.00           O  
HETATM   76  C54 UNL     1     -11.594   2.189  -0.083  1.00  0.00           C  
HETATM   77  O23 UNL     1     -11.706   3.375  -0.816  1.00  0.00           O  
HETATM   78  C55 UNL     1     -12.493   4.304  -0.168  1.00  0.00           C  
HETATM   79  C56 UNL     1     -13.600   3.679   0.666  1.00  0.00           C  
HETATM   80  O24 UNL     1     -14.661   4.581   0.679  1.00  0.00           O  
HETATM   81  C57 UNL     1     -14.082   2.412  -0.030  1.00  0.00           C  
HETATM   82  O25 UNL     1     -14.415   2.678  -1.354  1.00  0.00           O  
HETATM   83  C58 UNL     1     -12.914   1.452  -0.008  1.00  0.00           C  
HETATM   84  O26 UNL     1     -12.905   0.660   1.131  1.00  0.00           O  
HETATM   85  H1  UNL     1      -8.763  -0.683   2.106  1.00  0.00           H  
HETATM   86  H2  UNL     1     -10.458  -0.134   2.073  1.00  0.00           H  
HETATM   87  H3  UNL     1     -10.008  -1.894   1.707  1.00  0.00           H  
HETATM   88  H4  UNL     1     -10.350  -0.985  -0.410  1.00  0.00           H  
HETATM   89  H5  UNL     1      -8.264  -1.467  -2.173  1.00  0.00           H  
HETATM   90  H6  UNL     1      -6.713  -2.403  -2.871  1.00  0.00           H  
HETATM   91  H7  UNL     1      -5.966  -3.128  -0.692  1.00  0.00           H  
HETATM   92  H8  UNL     1      -2.267   0.632   1.238  1.00  0.00           H  
HETATM   93  H9  UNL     1      -3.366   0.129  -0.057  1.00  0.00           H  
HETATM   94  H10 UNL     1      -0.870   0.610  -0.506  1.00  0.00           H  
HETATM   95  H11 UNL     1      -1.725  -0.675  -1.377  1.00  0.00           H  
HETATM   96  H12 UNL     1       0.218  -2.493  -1.703  1.00  0.00           H  
HETATM   97  H13 UNL     1      -0.231  -3.519  -0.276  1.00  0.00           H  
HETATM   98  H14 UNL     1      -1.469  -2.637  -1.243  1.00  0.00           H  
HETATM   99  H15 UNL     1      -0.338  -1.494   3.444  1.00  0.00           H  
HETATM  100  H16 UNL     1       0.888   0.657   2.904  1.00  0.00           H  
HETATM  101  H17 UNL     1       1.964  -0.705   2.974  1.00  0.00           H  
HETATM  102  H18 UNL     1       1.106   1.031   0.685  1.00  0.00           H  
HETATM  103  H19 UNL     1       3.937  -0.382   2.781  1.00  0.00           H  
HETATM  104  H20 UNL     1       4.495   1.238   2.265  1.00  0.00           H  
HETATM  105  H21 UNL     1       2.867   1.121   2.887  1.00  0.00           H  
HETATM  106  H22 UNL     1       2.561   2.191  -0.208  1.00  0.00           H  
HETATM  107  H23 UNL     1       3.893   2.429   0.899  1.00  0.00           H  
HETATM  108  H24 UNL     1       4.081   1.105  -1.845  1.00  0.00           H  
HETATM  109  H25 UNL     1       4.815   2.557  -1.150  1.00  0.00           H  
HETATM  110  H26 UNL     1       6.293   0.736  -1.424  1.00  0.00           H  
HETATM  111  H27 UNL     1       7.795   1.732  -1.226  1.00  0.00           H  
HETATM  112  H28 UNL     1       8.797   3.219  -1.849  1.00  0.00           H  
HETATM  113  H29 UNL     1       7.921   6.064  -1.102  1.00  0.00           H  
HETATM  114  H30 UNL     1       9.063   5.521  -2.386  1.00  0.00           H  
HETATM  115  H31 UNL     1       7.436   4.692  -3.591  1.00  0.00           H  
HETATM  116  H32 UNL     1       9.649   5.226   0.129  1.00  0.00           H  
HETATM  117  H33 UNL     1      10.777   3.693  -1.643  1.00  0.00           H  
HETATM  118  H34 UNL     1       8.433   3.816   1.632  1.00  0.00           H  
HETATM  119  H35 UNL     1      11.094   3.825   1.614  1.00  0.00           H  
HETATM  120  H36 UNL     1       8.530   1.338   1.590  1.00  0.00           H  
HETATM  121  H37 UNL     1       9.529   0.009   1.624  1.00  0.00           H  
HETATM  122  H38 UNL     1      12.425   1.737   0.043  1.00  0.00           H  
HETATM  123  H39 UNL     1      13.900  -0.442   1.526  1.00  0.00           H  
HETATM  124  H40 UNL     1      14.653   0.742   0.424  1.00  0.00           H  
HETATM  125  H41 UNL     1      13.370   2.320   1.979  1.00  0.00           H  
HETATM  126  H42 UNL     1      13.276  -1.084  -0.529  1.00  0.00           H  
HETATM  127  H43 UNL     1      13.780   1.211  -1.499  1.00  0.00           H  
HETATM  128  H44 UNL     1      10.794  -0.013  -1.992  1.00  0.00           H  
HETATM  129  H45 UNL     1      12.397  -2.223  -1.897  1.00  0.00           H  
HETATM  130  H46 UNL     1      10.640  -1.881   0.438  1.00  0.00           H  
HETATM  131  H47 UNL     1       9.045  -2.139  -1.142  1.00  0.00           H  
HETATM  132  H48 UNL     1       7.015  -1.551   1.043  1.00  0.00           H  
HETATM  133  H49 UNL     1       6.320  -0.246   1.994  1.00  0.00           H  
HETATM  134  H50 UNL     1       5.476  -1.891   1.786  1.00  0.00           H  
HETATM  135  H51 UNL     1       6.042  -2.526  -0.605  1.00  0.00           H  
HETATM  136  H52 UNL     1       4.805  -1.824  -1.692  1.00  0.00           H  
HETATM  137  H53 UNL     1       6.501  -1.171  -1.673  1.00  0.00           H  
HETATM  138  H54 UNL     1       3.522  -0.579  -0.952  1.00  0.00           H  
HETATM  139  H55 UNL     1       3.277  -2.175   1.652  1.00  0.00           H  
HETATM  140  H56 UNL     1       3.958  -2.852   0.163  1.00  0.00           H  
HETATM  141  H57 UNL     1       1.470  -2.976   0.584  1.00  0.00           H  
HETATM  142  H58 UNL     1       2.096  -2.556  -1.056  1.00  0.00           H  
HETATM  143  H59 UNL     1       1.617   0.635  -1.630  1.00  0.00           H  
HETATM  144  H60 UNL     1       0.160  -0.260  -1.984  1.00  0.00           H  
HETATM  145  H61 UNL     1       1.655  -1.131  -2.227  1.00  0.00           H  
HETATM  146  H62 UNL     1      -1.958  -3.126   0.640  1.00  0.00           H  
HETATM  147  H63 UNL     1      -0.974  -3.368   3.205  1.00  0.00           H  
HETATM  148  H64 UNL     1      -2.129  -4.407   2.433  1.00  0.00           H  
HETATM  149  H65 UNL     1      -4.445  -4.353   3.011  1.00  0.00           H  
HETATM  150  H66 UNL     1      -3.315  -5.131   4.221  1.00  0.00           H  
HETATM  151  H67 UNL     1      -4.627  -3.980   4.764  1.00  0.00           H  
HETATM  152  H68 UNL     1      -1.847  -1.958   5.246  1.00  0.00           H  
HETATM  153  H69 UNL     1      -3.071  -3.107   5.927  1.00  0.00           H  
HETATM  154  H70 UNL     1      -1.512  -3.760   5.204  1.00  0.00           H  
HETATM  155  H71 UNL     1      -3.738  -1.227   4.657  1.00  0.00           H  
HETATM  156  H72 UNL     1      -5.583  -2.181   4.592  1.00  0.00           H  
HETATM  157  H73 UNL     1      -4.399  -0.284   2.338  1.00  0.00           H  
HETATM  158  H74 UNL     1      -2.722  -0.156   3.019  1.00  0.00           H  
HETATM  159  H75 UNL     1      -5.707  -3.838  -4.135  1.00  0.00           H  
HETATM  160  H76 UNL     1      -4.059  -4.464  -3.961  1.00  0.00           H  
HETATM  161  H77 UNL     1      -3.148  -2.307  -3.364  1.00  0.00           H  
HETATM  162  H78 UNL     1      -4.821  -2.090  -5.692  1.00  0.00           H  
HETATM  163  H79 UNL     1      -5.675  -0.889  -4.212  1.00  0.00           H  
HETATM  164  H80 UNL     1      -3.654   0.085  -3.615  1.00  0.00           H  
HETATM  165  H81 UNL     1      -7.473   1.107  -2.621  1.00  0.00           H  
HETATM  166  H82 UNL     1      -9.486   1.322  -3.321  1.00  0.00           H  
HETATM  167  H83 UNL     1      -8.621   2.568  -1.082  1.00  0.00           H  
HETATM  168  H84 UNL     1      -7.387   1.914   0.926  1.00  0.00           H  
HETATM  169  H85 UNL     1      -9.673   1.529   0.973  1.00  0.00           H  
HETATM  170  H86 UNL     1     -11.262   2.453   0.920  1.00  0.00           H  
HETATM  171  H87 UNL     1     -12.958   4.987  -0.912  1.00  0.00           H  
HETATM  172  H88 UNL     1     -11.862   4.902   0.511  1.00  0.00           H  
HETATM  173  H89 UNL     1     -13.235   3.463   1.668  1.00  0.00           H  
HETATM  174  H90 UNL     1     -14.306   5.477   0.813  1.00  0.00           H  
HETATM  175  H91 UNL     1     -14.965   2.016   0.481  1.00  0.00           H  
HETATM  176  H92 UNL     1     -14.560   3.664  -1.497  1.00  0.00           H  
HETATM  177  H93 UNL     1     -13.026   0.775  -0.882  1.00  0.00           H  
HETATM  178  H94 UNL     1     -13.523  -0.089   1.024  1.00  0.00           H  
CONECT    1    2   85   86   87
CONECT    2    3   74   88
CONECT    3    4
CONECT    4    5   70   89
CONECT    5    6
CONECT    6    7   68   90
CONECT    7    8   64   91
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   56   63
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   16   54
CONECT   15   96   97   98
CONECT   16   17   17   56
CONECT   17   18   99
CONECT   18   19  100  101
CONECT   19   20   54  102
CONECT   20   21   22   51
CONECT   21  103  104  105
CONECT   22   23  106  107
CONECT   23   24  108  109
CONECT   24   25   48  110
CONECT   25   26
CONECT   26   27   35  111
CONECT   27   28
CONECT   28   29   31  112
CONECT   29   30  113  114
CONECT   30  115
CONECT   31   32   33  116
CONECT   32  117
CONECT   33   34   35  118
CONECT   34  119
CONECT   35   36  120
CONECT   36   37
CONECT   37   38   46  121
CONECT   38   39
CONECT   39   40   42  122
CONECT   40   41  123  124
CONECT   41  125
CONECT   42   43   44  126
CONECT   43  127
CONECT   44   45   46  128
CONECT   45  129
CONECT   46   47  130
CONECT   47  131
CONECT   48   49   50   51
CONECT   49  132  133  134
CONECT   50  135  136  137
CONECT   51   52  138
CONECT   52   53  139  140
CONECT   53   54  141  142
CONECT   54   55
CONECT   55  143  144  145
CONECT   56   57  146
CONECT   57   58  147  148
CONECT   58   59   60   61
CONECT   59  149  150  151
CONECT   60  152  153  154
CONECT   61   62   63  155
CONECT   62  156
CONECT   63  157  158
CONECT   64   65
CONECT   65   66  159  160
CONECT   66   67   68  161
CONECT   67  162
CONECT   68   69  163
CONECT   69  164
CONECT   70   71   72  165
CONECT   71  166
CONECT   72   73   74  167
CONECT   73  168
CONECT   74   75  169
CONECT   75   76
CONECT   76   77   83  170
CONECT   77   78
CONECT   78   79  171  172
CONECT   79   80   81  173
CONECT   80  174
CONECT   81   82   83  175
CONECT   82  176
CONECT   83   84  177
CONECT   84  178
END
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SMILES for HMDB0041138 (Acutoside C)

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0041138 (Acutoside C)

InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC58H94O26
Average Molecular Weight1207.3514
Monoisotopic Molecular Weight1206.60333318
IUPAC Name3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number135575-15-4
SMILES
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2CC(C)(C)C(O)C3)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3
InChI KeyYPIXJXFNNXQYKL-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
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.56 g/LALOGPS
logP0.29ALOGPS
logP-1.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area412.82 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity283.76 m³·mol⁻¹ChemAxon
Polarizability126.17 ųChemAxon
Number of Rings10ChemAxon
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]-371.4230932474
DeepCCS[M+Na]+345.43930932474

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, 2022.5.71 minutes32390414
Predicted by Siyang on May 30, 202216.7455 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid304.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3394.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid165.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid509.4 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 Acid735.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)753.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1165.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid609.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1649.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid437.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate376.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA455.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water40.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 10V, Positive-QTOFsplash10-004r-6710202954-9a7a359652b02a80edf22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 20V, Positive-QTOFsplash10-02di-3400204935-143cb7759dbf1027d9f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 40V, Positive-QTOFsplash10-03ea-2810214924-d5bcd547832fbde5c9852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 10V, Negative-QTOFsplash10-0571-5950000532-305656ba8cd2b45b617f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 20V, Negative-QTOFsplash10-0571-2920000211-3dde5b655a09cf7fd1dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 40V, Negative-QTOFsplash10-01r2-3920000101-6a950e2b77bbadf994802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 10V, Negative-QTOFsplash10-0002-0320001901-15e23a0aba3fa446c7612021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 20V, Negative-QTOFsplash10-0a6r-6910000002-739f7a1cb29a6898fa8a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 40V, Negative-QTOFsplash10-0a6s-6900000605-7ee2966c81f67cc80dc12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 10V, Positive-QTOFsplash10-0a4i-4980000543-9b5a798aac4afb78292c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 20V, Positive-QTOFsplash10-01ti-0421430509-b138417dbf3fafc567fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutoside C 40V, Positive-QTOFsplash10-0002-3911110100-11f681a25e66e2fea35d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021023
KNApSAcK IDC00054377
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753039
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1889901
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.