Hmdb loader

Showing metabocard for AzIII (HMDB0034544)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:24:40 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034544
Secondary Accession Numbers
  • HMDB34544
Metabolite Identification
Common NameAzIII
DescriptionAzIII 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 AzIII.
Structure
Data?1563862579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034544 (AzIII)


  Mrv0541 02241208172D          

 76 84  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034544 (AzIII)

HMDB0034544
     RDKit          3D
AzIII
158166  0  0  0  0  0  0  0  0999 V2000
   -9.8690    4.6611    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034544 (AzIII)


  Mrv0541 02241208172D          

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 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034544

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)

> <INCHI_KEY>
MISLOXVLNGPFID-UHFFFAOYSA-N

> <FORMULA>
C54H82O22

> <MOLECULAR_WEIGHT>
1083.2157

> <EXACT_MASS>
1082.529774308

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
113.84260228946678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.9410015349999998

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.536935039247276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9036226812072523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322776242328297

> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004

> <JCHEM_REFRACTIVITY>
261.6465000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034544 (AzIII)

HMDB0034544
     RDKit          3D
AzIII
158166  0  0  0  0  0  0  0  0999 V2000
   -9.8690    4.6611    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2603    3.2301    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5547    2.9109    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5199    3.9275    0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9207    1.5175    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9970    1.1225    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9510    0.5687    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5609    0.8566    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5691    0.0654    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9757   -0.7716    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3159   -2.1768    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962   -3.1161    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -2.9984    3.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889   -4.5805    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -2.9561    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -1.5655    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.4988    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7556   -1.8829    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -1.1746    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.1005    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.8894    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.2912    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.8182    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    1.3386   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5748    0.6708   -2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    0.3013   -3.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -1.0318   -3.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.5398   -4.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -2.7430   -4.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -0.6992   -5.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.9442   -2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.1739   -1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.4586   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.6832   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.0627   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    0.6990   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.1617   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.5201   -1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    2.6147   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    3.9039   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    4.8627   -3.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    4.0764   -4.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324    2.3193   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    3.3399   -2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    2.3200   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    2.0917   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    1.1861   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    0.0531   -0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655   -0.4379    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4517   -0.2946    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423   -0.1215    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9811   -0.1804    2.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -1.0958    3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -1.5622    4.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187   -2.3155    2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -3.1371    3.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869   -1.8631    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -2.0516    1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.7686   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.8053   -2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.1962   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    3.4290    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.7673   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.2194   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -0.0543   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0859   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.4090   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.9828   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -1.7925   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    0.3870   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353    0.3130    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115   -0.4614    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    0.6181    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    2.2610    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6993    5.3421    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4877    5.0062   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0486    4.8382    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2283    4.0090    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0064    0.7023   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2922   -0.4529    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6726    0.6573    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4767   -0.5810    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1391   -2.4563   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4173   -2.3327    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -3.7446    3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9785   -3.2503    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214   -2.0030    3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473   -4.8916    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5561   -5.1810    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7990   -3.5426    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -3.6131    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -1.4481    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.2365    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5485    1.3121    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9064   -1.1417    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7154    2.3632   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    3.8897   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    3.5830   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    4.1090    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -0.1227   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.8356   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.8343   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -0.4403   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.1297   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.3257   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.2837   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.4510   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304   -1.7680   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.3649   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -2.8368   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    0.9898   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    1.0169    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658    0.0648   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    1.4130    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    0.5219    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632    1.6117    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252    0.3596    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034544 (AzIII)

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       7.336   7.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.336   6.159   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.668   5.389   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.003   6.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.003   7.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.335   8.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.335  10.009   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.669   7.699   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.004   8.469   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.666   7.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.666   6.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.001   5.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.336   4.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   5.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.000   6.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.668   5.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668   3.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.000   3.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.001   3.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666   3.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   3.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334   2.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667   4.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667   3.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.002   3.849   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334   3.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.334   1.541   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.669   0.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.004   1.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.336   0.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.336  -0.769   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.670  -1.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.670  -3.079   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.336  -3.849   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.336  -5.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.004  -6.159   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.669  -5.389   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.004   3.081   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.336   3.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.336   5.391   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.004   6.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.003   3.851   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.670   3.081   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.670   1.541   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.003   0.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.669  -8.469   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.004  -7.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.336  -8.469   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.336 -10.009   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.670   6.161   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.003  -0.769   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -11.337  -1.539   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.672  -0.769   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.004  -1.539   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.003  -8.469   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.670  -7.699   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.670  -6.159   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.000   1.539   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.665   0.769   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.667   1.539   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.002   0.771   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.011  -0.409   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.990  -0.409   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.464  -1.857   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.992   9.650   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.001   8.469   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.010   9.650   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.672  -3.849   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.337  -3.079   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.003  -3.849   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.003  -5.389   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.335   5.389   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.669   6.159   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.004   5.389   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -12.672   0.771   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.770   1.744   0.000  0.00  0.00           C+0
CONECT    1    2   66                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   72                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   73                                                  
CONECT    9    8                                                            
CONECT   10   11   66                                                       
CONECT   11   10   12   14                                                  
CONECT   12    2   11   13   19                                             
CONECT   13   12                                                            
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   21   58   76                                             
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   14   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   17   23   25   60                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   61                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   57                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   30   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   36   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48                                                            
CONECT   50   40                                                            
CONECT   51   32   52                                                       
CONECT   52   51   53   69                                                  
CONECT   53   52   54   75                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   48   55   57                                                  
CONECT   57   35   56                                                       
CONECT   58   18   59                                                       
CONECT   59   58   60                                                       
CONECT   60   24   59   61                                                  
CONECT   61   27   60   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   66                                                            
CONECT   66    1   10   65   67                                             
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   52   68   70                                                  
CONECT   70   33   69   71                                                  
CONECT   71   70                                                            
CONECT   72    4   73                                                       
CONECT   73    8   72   74                                                  
CONECT   74   73                                                            
CONECT   75   53                                                            
CONECT   76   18                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0034544 (AzIII)

COMPND    HMDB0034544
HETATM    1  C1  UNL     1      -9.869   4.661   0.745  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.260   3.230   0.715  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.555   2.911   0.781  1.00  0.00           C  
HETATM    4  O1  UNL     1     -12.520   3.927   0.881  1.00  0.00           O  
HETATM    5  C4  UNL     1     -11.921   1.517   0.748  1.00  0.00           C  
HETATM    6  O2  UNL     1     -12.997   1.123   1.194  1.00  0.00           O  
HETATM    7  C5  UNL     1     -10.951   0.569   0.153  1.00  0.00           C  
HETATM    8  C6  UNL     1      -9.561   0.857   0.708  1.00  0.00           C  
HETATM    9  O3  UNL     1      -8.569   0.065   0.249  1.00  0.00           O  
HETATM   10  C7  UNL     1      -7.976  -0.772   1.213  1.00  0.00           C  
HETATM   11  C8  UNL     1      -8.316  -2.177   0.859  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.596  -3.116   1.734  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.920  -2.998   3.201  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.889  -4.580   1.372  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.107  -2.956   1.576  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.620  -1.565   1.669  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.230  -1.499   1.084  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.178  -1.877   1.778  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.756  -1.883   1.379  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.536  -1.175   0.093  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.729   0.100   0.342  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.365   0.889   1.441  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.640  -0.291   0.867  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.665   0.818   0.813  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.870   1.339  -0.578  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.449   0.326  -1.341  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.575   0.671  -2.029  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.398   0.301  -3.345  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.573  -1.032  -3.579  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.602  -1.540  -4.613  1.00  0.00           C  
HETATM   31  O6  UNL     1       2.669  -2.743  -4.937  1.00  0.00           O  
HETATM   32  O7  UNL     1       1.682  -0.699  -5.172  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.614  -1.944  -2.407  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.317  -2.174  -1.947  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.519  -1.459  -1.273  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.869  -1.683  -0.070  1.00  0.00           O  
HETATM   37  C28 UNL     1       4.858  -0.063  -1.582  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.569   0.699  -0.703  1.00  0.00           O  
HETATM   39  C29 UNL     1       6.776   1.162  -1.236  1.00  0.00           C  
HETATM   40  O11 UNL     1       6.527   2.520  -1.712  1.00  0.00           O  
HETATM   41  C30 UNL     1       7.416   2.615  -2.789  1.00  0.00           C  
HETATM   42  C31 UNL     1       7.379   3.904  -3.487  1.00  0.00           C  
HETATM   43  O12 UNL     1       6.636   4.863  -3.176  1.00  0.00           O  
HETATM   44  O13 UNL     1       8.224   4.076  -4.569  1.00  0.00           O  
HETATM   45  C32 UNL     1       8.832   2.319  -2.361  1.00  0.00           C  
HETATM   46  O14 UNL     1       9.707   3.340  -2.810  1.00  0.00           O  
HETATM   47  C33 UNL     1       8.890   2.320  -0.859  1.00  0.00           C  
HETATM   48  O15 UNL     1      10.174   2.092  -0.382  1.00  0.00           O  
HETATM   49  C34 UNL     1       7.949   1.186  -0.364  1.00  0.00           C  
HETATM   50  O16 UNL     1       8.750   0.053  -0.399  1.00  0.00           O  
HETATM   51  C35 UNL     1       9.065  -0.438   0.827  1.00  0.00           C  
HETATM   52  O17 UNL     1      10.452  -0.295   1.091  1.00  0.00           O  
HETATM   53  C36 UNL     1      10.542  -0.122   2.485  1.00  0.00           C  
HETATM   54  C37 UNL     1      11.981  -0.180   2.878  1.00  0.00           C  
HETATM   55  C38 UNL     1       9.663  -1.096   3.203  1.00  0.00           C  
HETATM   56  O18 UNL     1      10.379  -1.562   4.329  1.00  0.00           O  
HETATM   57  C39 UNL     1       9.319  -2.316   2.377  1.00  0.00           C  
HETATM   58  O19 UNL     1       8.445  -3.137   3.043  1.00  0.00           O  
HETATM   59  C40 UNL     1       8.687  -1.863   1.068  1.00  0.00           C  
HETATM   60  O20 UNL     1       7.316  -2.052   1.072  1.00  0.00           O  
HETATM   61  C41 UNL     1       0.518   1.769  -1.173  1.00  0.00           C  
HETATM   62  C42 UNL     1       0.794   1.805  -2.684  1.00  0.00           C  
HETATM   63  C43 UNL     1       0.205   3.196  -0.819  1.00  0.00           C  
HETATM   64  O21 UNL     1       0.135   3.429   0.554  1.00  0.00           O  
HETATM   65  C44 UNL     1      -0.520   0.767  -0.964  1.00  0.00           C  
HETATM   66  C45 UNL     1      -1.856   1.219  -1.476  1.00  0.00           C  
HETATM   67  C46 UNL     1      -2.527  -0.054  -1.935  1.00  0.00           C  
HETATM   68  C47 UNL     1      -2.674  -1.086  -0.826  1.00  0.00           C  
HETATM   69  C48 UNL     1      -2.655  -2.409  -1.649  1.00  0.00           C  
HETATM   70  C49 UNL     1      -4.049  -0.983  -0.293  1.00  0.00           C  
HETATM   71  C50 UNL     1      -4.994  -1.792  -1.199  1.00  0.00           C  
HETATM   72  C51 UNL     1      -4.662   0.387  -0.238  1.00  0.00           C  
HETATM   73  C52 UNL     1      -6.135   0.313   0.058  1.00  0.00           C  
HETATM   74  C53 UNL     1      -6.511  -0.461   1.296  1.00  0.00           C  
HETATM   75  C54 UNL     1      -6.450   0.618   2.419  1.00  0.00           C  
HETATM   76  O22 UNL     1      -9.311   2.261   0.622  1.00  0.00           O  
HETATM   77  H1  UNL     1     -10.699   5.342   1.020  1.00  0.00           H  
HETATM   78  H2  UNL     1      -9.488   5.006  -0.243  1.00  0.00           H  
HETATM   79  H3  UNL     1      -9.049   4.838   1.480  1.00  0.00           H  
HETATM   80  H4  UNL     1     -13.228   4.009   0.165  1.00  0.00           H  
HETATM   81  H5  UNL     1     -11.006   0.702  -0.950  1.00  0.00           H  
HETATM   82  H6  UNL     1     -11.292  -0.453   0.371  1.00  0.00           H  
HETATM   83  H7  UNL     1      -9.673   0.657   1.814  1.00  0.00           H  
HETATM   84  H8  UNL     1      -8.477  -0.581   2.197  1.00  0.00           H  
HETATM   85  H9  UNL     1      -8.139  -2.456  -0.204  1.00  0.00           H  
HETATM   86  H10 UNL     1      -9.417  -2.333   1.074  1.00  0.00           H  
HETATM   87  H11 UNL     1      -7.318  -3.745   3.772  1.00  0.00           H  
HETATM   88  H12 UNL     1      -8.978  -3.250   3.420  1.00  0.00           H  
HETATM   89  H13 UNL     1      -7.621  -2.003   3.614  1.00  0.00           H  
HETATM   90  H14 UNL     1      -7.347  -4.892   0.481  1.00  0.00           H  
HETATM   91  H15 UNL     1      -7.556  -5.181   2.234  1.00  0.00           H  
HETATM   92  H16 UNL     1      -8.996  -4.711   1.280  1.00  0.00           H  
HETATM   93  H17 UNL     1      -5.799  -3.543   0.688  1.00  0.00           H  
HETATM   94  H18 UNL     1      -5.703  -3.613   2.417  1.00  0.00           H  
HETATM   95  H19 UNL     1      -5.429  -1.448   2.794  1.00  0.00           H  
HETATM   96  H20 UNL     1      -3.428  -2.237   2.805  1.00  0.00           H  
HETATM   97  H21 UNL     1      -1.157  -1.508   2.232  1.00  0.00           H  
HETATM   98  H22 UNL     1      -1.464  -2.977   1.327  1.00  0.00           H  
HETATM   99  H23 UNL     1      -0.736  -1.825  -0.407  1.00  0.00           H  
HETATM  100  H24 UNL     1      -2.078   0.290   2.056  1.00  0.00           H  
HETATM  101  H25 UNL     1      -0.548   1.312   2.093  1.00  0.00           H  
HETATM  102  H26 UNL     1      -1.936   1.756   1.114  1.00  0.00           H  
HETATM  103  H27 UNL     1       1.064  -1.169   0.336  1.00  0.00           H  
HETATM  104  H28 UNL     1       0.549  -0.573   1.922  1.00  0.00           H  
HETATM  105  H29 UNL     1       1.434   1.644   1.542  1.00  0.00           H  
HETATM  106  H30 UNL     1       2.613   0.383   1.167  1.00  0.00           H  
HETATM  107  H31 UNL     1       2.472   2.263  -0.571  1.00  0.00           H  
HETATM  108  H32 UNL     1       3.826   1.762  -1.912  1.00  0.00           H  
HETATM  109  H33 UNL     1       4.575  -1.131  -4.095  1.00  0.00           H  
HETATM  110  H34 UNL     1       1.614  -0.445  -6.127  1.00  0.00           H  
HETATM  111  H35 UNL     1       4.016  -2.925  -2.742  1.00  0.00           H  
HETATM  112  H36 UNL     1       2.231  -3.121  -1.681  1.00  0.00           H  
HETATM  113  H37 UNL     1       5.414  -2.144  -1.276  1.00  0.00           H  
HETATM  114  H38 UNL     1       4.480  -2.091   0.612  1.00  0.00           H  
HETATM  115  H39 UNL     1       5.496  -0.104  -2.528  1.00  0.00           H  
HETATM  116  H40 UNL     1       6.905   0.636  -2.196  1.00  0.00           H  
HETATM  117  H41 UNL     1       7.174   1.833  -3.565  1.00  0.00           H  
HETATM  118  H42 UNL     1       8.590   3.301  -5.132  1.00  0.00           H  
HETATM  119  H43 UNL     1       9.236   1.381  -2.801  1.00  0.00           H  
HETATM  120  H44 UNL     1       9.594   4.161  -2.242  1.00  0.00           H  
HETATM  121  H45 UNL     1       8.579   3.297  -0.492  1.00  0.00           H  
HETATM  122  H46 UNL     1      10.711   1.541  -1.019  1.00  0.00           H  
HETATM  123  H47 UNL     1       7.731   1.372   0.716  1.00  0.00           H  
HETATM  124  H48 UNL     1       8.531   0.205   1.587  1.00  0.00           H  
HETATM  125  H49 UNL     1      10.153   0.910   2.681  1.00  0.00           H  
HETATM  126  H50 UNL     1      12.497   0.653   2.318  1.00  0.00           H  
HETATM  127  H51 UNL     1      12.104   0.086   3.956  1.00  0.00           H  
HETATM  128  H52 UNL     1      12.442  -1.136   2.619  1.00  0.00           H  
HETATM  129  H53 UNL     1       8.771  -0.593   3.612  1.00  0.00           H  
HETATM  130  H54 UNL     1      10.991  -2.298   4.085  1.00  0.00           H  
HETATM  131  H55 UNL     1      10.261  -2.877   2.230  1.00  0.00           H  
HETATM  132  H56 UNL     1       8.278  -2.749   3.955  1.00  0.00           H  
HETATM  133  H57 UNL     1       9.099  -2.556   0.296  1.00  0.00           H  
HETATM  134  H58 UNL     1       6.906  -1.142   1.184  1.00  0.00           H  
HETATM  135  H59 UNL     1       0.735   0.796  -3.094  1.00  0.00           H  
HETATM  136  H60 UNL     1       0.001   2.395  -3.210  1.00  0.00           H  
HETATM  137  H61 UNL     1       1.715   2.363  -2.825  1.00  0.00           H  
HETATM  138  H62 UNL     1       1.031   3.890  -1.177  1.00  0.00           H  
HETATM  139  H63 UNL     1      -0.683   3.583  -1.368  1.00  0.00           H  
HETATM  140  H64 UNL     1       0.774   4.109   0.872  1.00  0.00           H  
HETATM  141  H65 UNL     1      -0.178  -0.123  -1.629  1.00  0.00           H  
HETATM  142  H66 UNL     1      -1.751   1.836  -2.409  1.00  0.00           H  
HETATM  143  H67 UNL     1      -2.420   1.834  -0.792  1.00  0.00           H  
HETATM  144  H68 UNL     1      -1.799  -0.440  -2.726  1.00  0.00           H  
HETATM  145  H69 UNL     1      -3.428   0.130  -2.504  1.00  0.00           H  
HETATM  146  H70 UNL     1      -3.214  -2.326  -2.571  1.00  0.00           H  
HETATM  147  H71 UNL     1      -2.775  -3.284  -1.025  1.00  0.00           H  
HETATM  148  H72 UNL     1      -1.569  -2.451  -1.981  1.00  0.00           H  
HETATM  149  H73 UNL     1      -6.030  -1.768  -0.869  1.00  0.00           H  
HETATM  150  H74 UNL     1      -4.995  -1.365  -2.226  1.00  0.00           H  
HETATM  151  H75 UNL     1      -4.714  -2.837  -1.310  1.00  0.00           H  
HETATM  152  H76 UNL     1      -4.582   0.990  -1.154  1.00  0.00           H  
HETATM  153  H77 UNL     1      -4.217   1.017   0.576  1.00  0.00           H  
HETATM  154  H78 UNL     1      -6.766   0.065  -0.824  1.00  0.00           H  
HETATM  155  H79 UNL     1      -6.410   1.413   0.188  1.00  0.00           H  
HETATM  156  H80 UNL     1      -5.474   0.522   2.948  1.00  0.00           H  
HETATM  157  H81 UNL     1      -6.663   1.612   2.029  1.00  0.00           H  
HETATM  158  H82 UNL     1      -7.225   0.360   3.167  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   74   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   74   95
CONECT   17   18   18   70
CONECT   18   19   96
CONECT   19   20   97   98
CONECT   20   21   68   99
CONECT   21   22   23   65
CONECT   22  100  101  102
CONECT   23   24  103  104
CONECT   24   25  105  106
CONECT   25   26   61  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   49  116
CONECT   40   41
CONECT   41   42   45  117
CONECT   42   43   43   44
CONECT   44  118
CONECT   45   46   47  119
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50   51
CONECT   51   52   59  124
CONECT   52   53
CONECT   53   54   55  125
CONECT   54  126  127  128
CONECT   55   56   57  129
CONECT   56  130
CONECT   57   58   59  131
CONECT   58  132
CONECT   59   60  133
CONECT   60  134
CONECT   61   62   63   65
CONECT   62  135  136  137
CONECT   63   64  138  139
CONECT   64  140
CONECT   65   66  141
CONECT   66   67  142  143
CONECT   67   68  144  145
CONECT   68   69   70
CONECT   69  146  147  148
CONECT   70   71   72
CONECT   71  149  150  151
CONECT   72   73  152  153
CONECT   73   74  154  155
CONECT   74   75
CONECT   75  156  157  158
END
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SMILES for HMDB0034544 (AzIII)

CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0034544 (AzIII)

InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-({6-carboxy-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylateHMDB
Chemical FormulaC54H82O22
Average Molecular Weight1083.2157
Monoisotopic Molecular Weight1082.529774308
IUPAC Name6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number244776-46-3
SMILES
CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)
InChI KeyMISLOXVLNGPFID-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dihydropyranone
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Oxane
  • Pyran
  • Vinylogous ester
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Acetal
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Primary 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
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 Solubility0.079 g/LALOGPS
logP2.51ALOGPS
logP1.94ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area347.58 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity261.65 m³·mol⁻¹ChemAxon
Polarizability113.84 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]-350.78930932474
DeepCCS[M+Na]+324.80830932474
AllCCS[M+H]+334.532859911
AllCCS[M+H-H2O]+334.832859911
AllCCS[M+NH4]+334.232859911
AllCCS[M+Na]+334.132859911
AllCCS[M-H]-257.232859911
AllCCS[M+Na-2H]-263.432859911
AllCCS[M+HCOO]-270.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - AzIII 6V, Positive-QTOFsplash10-001i-9100530003-fdf61da19a7cd9e8f8712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AzIII 6V, Negative-QTOFsplash10-001i-9000100000-85d660a2944e9b01c8912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AzIII 6V, Positive-QTOFsplash10-001i-9100530103-3f8ce7b6c3da36a640632021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 10V, Positive-QTOFsplash10-014r-7100171609-4437b116043f53c2358d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 20V, Positive-QTOFsplash10-0699-1400593626-c64902d1f6ee81241c1c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 40V, Positive-QTOFsplash10-0550-3600692322-33e8603b379d8b28741e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 10V, Negative-QTOFsplash10-01qi-9201030304-ad6ae9f27230d75a761d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 20V, Negative-QTOFsplash10-03e9-4902050310-f4995f68c9d929a1d76b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 40V, Negative-QTOFsplash10-03e9-4911230211-b78e38013b67cfbc9e602015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 10V, Positive-QTOFsplash10-014i-7201000119-aed64e94aa469b20ab8a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 20V, Positive-QTOFsplash10-00or-1900110407-cfcc6513ac1eb9fc1db82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 40V, Positive-QTOFsplash10-0fdn-9500001102-62966d9931b039a96ec62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 10V, Negative-QTOFsplash10-01q9-9000000004-c4e26b97250d861038352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 20V, Negative-QTOFsplash10-0a6r-9200000005-7dc1400e0a24c9fa9d3e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzIII 40V, Negative-QTOFsplash10-05mo-9400000003-aa15bef28aa89e2fa0272021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013048
KNApSAcK IDC00055477
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751577
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1843901
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.