Hmdb loader

Showing metabocard for Ziziphin (HMDB0035750)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:46:15 UTC
Update Date2022-03-07 02:54:37 UTC
HMDB IDHMDB0035750
Secondary Accession Numbers
  • HMDB35750
Metabolite Identification
Common NameZiziphin
DescriptionZiziphin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ziziphin.
Structure
Data?1563862766
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035750 (Ziziphin)


  Mrv0541 02241217192D          

 69 77  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0035750 (Ziziphin)

HMDB0035750
     RDKit          3D
Ziziphin
149157  0  0  0  0  0  0  0  0999 V2000
   -9.0164    2.5369    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165    2.4189    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    3.3057    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    1.3637   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035750 (Ziziphin)


  Mrv0541 02241217192D          

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M  END
> <DATABASE_ID>
HMDB0035750

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3

> <INCHI_KEY>
MHCWKKSYGWYURT-UHFFFAOYSA-N

> <FORMULA>
C51H80O18

> <MOLECULAR_WEIGHT>
981.1701

> <EXACT_MASS>
980.534465756

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
105.40072353293374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2152566593333347

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66028258013268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.083557562155134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458794903

> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999996

> <JCHEM_REFRACTIVITY>
241.30440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035750 (Ziziphin)

HMDB0035750
     RDKit          3D
Ziziphin
149157  0  0  0  0  0  0  0  0999 V2000
   -9.0164    2.5369    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165    2.4189    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    3.3057    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    1.3637   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083    1.2291   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -0.0201   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    0.1505   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066   -0.6817    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -2.0745    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -0.8075    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -1.4603    2.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.8763    2.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881   -3.5071    4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9155   -4.8762    4.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -2.7686    5.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -1.3625    3.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.1625    2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3903    3.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.3292    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -1.7549    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.2490    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    0.4300    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.4714   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    1.1460   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    1.0233    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.6007    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -0.6925   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.6649   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    2.5318   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    1.7768    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    1.2491   -1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.0169   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    2.7805   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    4.0102   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    3.7964   -2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    4.2788   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300    2.4151   -2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199    2.3177   -1.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    1.3200   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    0.5142   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -0.8437   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -1.5710   -0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409   -2.7500   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -3.8895   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405   -2.5185    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -1.7616    1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927   -1.8199   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -2.7443   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822   -1.3946   -1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051   -0.5415   -2.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.8022    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.5843    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3246    2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.8795    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.2076    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.4697    2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.4017    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    1.5271    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1462    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.4861   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -0.5833   -3.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9479   -1.5529   -3.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    0.7921   -4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    0.8123   -5.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    1.4606   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3291    1.0544   -3.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532    1.8763   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    1.4432   -3.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0580    3.0793   -3.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6335    1.6246    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6030    3.3872    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7388    2.7909    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    2.1285   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.8587   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -2.0766   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.3855   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.8599    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281    0.2195    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142   -1.4282    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -0.9418    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -3.4032    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691   -4.8018    4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -5.4797    4.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416   -5.3539    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104   -3.4004    6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.8673    5.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -2.4213    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.9485    4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.5728    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -2.4180    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.9864    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    1.5044    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4932   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    1.0317   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    0.7675   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    2.2067   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.1111    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -0.9595   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.6331   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.5856    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    2.3178   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.1891   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    3.0435   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3614    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    2.6157    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    2.7918   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    4.4653   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    4.6382   -3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062    4.4719   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    5.2378   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    2.2621   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751    1.9248   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    0.7681   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -0.9143   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -3.0577    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -3.6284   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -4.7344   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -4.3385   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -3.4943    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -1.3810    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6251   -1.0159   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6957   -2.2470   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427   -2.3298   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639   -1.0090   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -1.3683    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -0.6614    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -0.9027   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    2.1582    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    1.6449    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.5280    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.9851    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.8642    3.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.6142    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.4855    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.6336    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    1.1645    4.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    2.3780    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.9933    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.6420    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -0.9899   -4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -1.8993   -4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552   -1.2049   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -2.4958   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    1.3601   -4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.0501   -5.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914    2.5588   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6883    0.4348   -4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2656    2.1600   -4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169    1.3603   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
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 49 50  1  0
 30 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
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 68149  1  0
M  END
Download

PDB for HMDB0035750 (Ziziphin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.220   0.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.220  -1.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.887  -2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.557  -1.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.557   0.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.887   0.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.226  -2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.107  -1.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.107   0.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.226   0.909   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.430   0.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.430   2.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.107   3.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.226   2.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.886   0.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.772   1.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.886   2.905   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.275   1.831   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.894   3.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.005   4.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.503   4.274   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.556  -2.168   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.658  -3.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.119  -3.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.557   1.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.107   1.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.503   5.815   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.016   4.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.230   3.984   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.568   3.200   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.906   3.984   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.568   1.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.201  -0.429   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.173   0.192   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.894  -2.939   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.225  -2.168   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.568  -2.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.568  -4.485   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.225  -5.268   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.894  -4.485   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.556  -5.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.225  -6.809   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.906  -5.250   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.027  -6.768   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.874  -8.063   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.173  -9.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.622  -9.524   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.792  -8.227   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.493  -6.848   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.923 -10.896   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.011 -10.742   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.416  -7.986   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.201   6.827   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.599   8.312   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.515   9.414   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.048   9.093   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.598   7.621   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.636   6.545   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.003  10.241   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.904   7.277   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.166   5.078   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.944  10.896   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.246  -8.315   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.324   4.675   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.722   3.200   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.413   5.769   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.240   8.048   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.573   7.277   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.240   9.589   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21   53                                                       
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   44                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   41   45   49                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49   63                                                  
CONECT   49   44   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   27   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   61                                                  
CONECT   59   56                                                            
CONECT   60   57   67                                                       
CONECT   61   58   64                                                       
CONECT   62   55                                                            
CONECT   63   48                                                            
CONECT   64   61   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   60   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END
Download

3D PDB for HMDB0035750 (Ziziphin)

COMPND    HMDB0035750
HETATM    1  C1  UNL     1      -9.016   2.537   1.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.817   2.419   0.133  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.956   3.306   0.218  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.640   1.364  -0.753  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.508   1.229  -1.592  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.763  -0.020  -1.352  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.818   0.151  -0.392  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.707  -0.682   0.650  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.450  -2.074   0.137  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.910  -0.807   1.571  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.611  -1.460   2.873  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.158  -2.876   2.910  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.388  -3.507   4.054  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.916  -4.876   4.144  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.093  -2.769   5.319  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.394  -1.362   3.434  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.337  -1.163   2.675  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.172  -0.390   3.297  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.393  -0.329   1.972  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.452  -1.755   1.624  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.654  -2.249   2.188  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.431   0.430   1.156  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.980   0.471  -0.242  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.634   1.146  -0.393  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.287   1.023   0.767  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.707   0.601   0.281  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.781  -0.692  -0.379  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.047   1.665  -0.780  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.170   2.532  -0.394  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.434   1.777   0.054  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.043   1.249  -1.113  1.00  0.00           O  
HETATM   32  C26 UNL     1       6.135   2.017  -1.515  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.637   2.781  -2.677  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.262   4.010  -2.551  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.722   3.796  -2.470  1.00  0.00           C  
HETATM   36  O8  UNL     1       8.150   4.279  -1.217  1.00  0.00           O  
HETATM   37  C29 UNL     1       8.230   2.415  -2.640  1.00  0.00           C  
HETATM   38  O9  UNL     1       9.420   2.318  -1.913  1.00  0.00           O  
HETATM   39  C30 UNL     1       7.303   1.320  -2.095  1.00  0.00           C  
HETATM   40  O10 UNL     1       7.931   0.514  -1.214  1.00  0.00           O  
HETATM   41  C31 UNL     1       7.931  -0.844  -1.517  1.00  0.00           C  
HETATM   42  O11 UNL     1       7.291  -1.571  -0.569  1.00  0.00           O  
HETATM   43  C32 UNL     1       7.841  -2.750  -0.167  1.00  0.00           C  
HETATM   44  C33 UNL     1       7.720  -3.890  -1.143  1.00  0.00           C  
HETATM   45  C34 UNL     1       9.240  -2.519   0.334  1.00  0.00           C  
HETATM   46  O12 UNL     1       9.135  -1.762   1.514  1.00  0.00           O  
HETATM   47  C35 UNL     1      10.093  -1.820  -0.707  1.00  0.00           C  
HETATM   48  O13 UNL     1      11.041  -2.744  -1.154  1.00  0.00           O  
HETATM   49  C36 UNL     1       9.282  -1.395  -1.896  1.00  0.00           C  
HETATM   50  O14 UNL     1      10.005  -0.541  -2.704  1.00  0.00           O  
HETATM   51  C37 UNL     1       4.093   0.802   1.110  1.00  0.00           C  
HETATM   52  C38 UNL     1       4.608  -0.584   0.943  1.00  0.00           C  
HETATM   53  C39 UNL     1       4.753   1.325   2.408  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.617   0.879   1.421  1.00  0.00           C  
HETATM   55  C41 UNL     1       2.272   0.208   2.701  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.918  -0.470   2.673  1.00  0.00           C  
HETATM   57  C43 UNL     1      -0.148   0.402   2.017  1.00  0.00           C  
HETATM   58  C44 UNL     1      -0.338   1.527   3.072  1.00  0.00           C  
HETATM   59  C45 UNL     1      -3.662  -0.146   1.567  1.00  0.00           C  
HETATM   60  O15 UNL     1      -5.062  -0.486  -2.480  1.00  0.00           O  
HETATM   61  C46 UNL     1      -5.813  -0.583  -3.616  1.00  0.00           C  
HETATM   62  C47 UNL     1      -6.948  -1.553  -3.531  1.00  0.00           C  
HETATM   63  C48 UNL     1      -6.183   0.792  -4.054  1.00  0.00           C  
HETATM   64  O16 UNL     1      -6.908   0.812  -5.241  1.00  0.00           O  
HETATM   65  C49 UNL     1      -6.986   1.461  -2.990  1.00  0.00           C  
HETATM   66  O17 UNL     1      -8.329   1.054  -3.179  1.00  0.00           O  
HETATM   67  C50 UNL     1      -9.353   1.876  -3.599  1.00  0.00           C  
HETATM   68  C51 UNL     1     -10.741   1.443  -3.791  1.00  0.00           C  
HETATM   69  O18 UNL     1      -9.058   3.079  -3.830  1.00  0.00           O  
HETATM   70  H1  UNL     1      -9.633   1.625   1.003  1.00  0.00           H  
HETATM   71  H2  UNL     1      -9.603   3.387   0.596  1.00  0.00           H  
HETATM   72  H3  UNL     1      -8.739   2.791   2.050  1.00  0.00           H  
HETATM   73  H4  UNL     1      -5.864   2.129  -1.349  1.00  0.00           H  
HETATM   74  H5  UNL     1      -6.450  -0.859  -1.118  1.00  0.00           H  
HETATM   75  H6  UNL     1      -3.635  -2.077  -0.613  1.00  0.00           H  
HETATM   76  H7  UNL     1      -5.347  -2.385  -0.487  1.00  0.00           H  
HETATM   77  H8  UNL     1      -4.377  -2.860   0.880  1.00  0.00           H  
HETATM   78  H9  UNL     1      -6.328   0.219   1.796  1.00  0.00           H  
HETATM   79  H10 UNL     1      -6.714  -1.428   1.073  1.00  0.00           H  
HETATM   80  H11 UNL     1      -6.317  -0.942   3.625  1.00  0.00           H  
HETATM   81  H12 UNL     1      -6.382  -3.403   1.999  1.00  0.00           H  
HETATM   82  H13 UNL     1      -7.969  -4.802   4.508  1.00  0.00           H  
HETATM   83  H14 UNL     1      -6.365  -5.480   4.909  1.00  0.00           H  
HETATM   84  H15 UNL     1      -6.842  -5.354   3.146  1.00  0.00           H  
HETATM   85  H16 UNL     1      -6.310  -3.400   6.211  1.00  0.00           H  
HETATM   86  H17 UNL     1      -6.771  -1.867   5.371  1.00  0.00           H  
HETATM   87  H18 UNL     1      -5.063  -2.421   5.408  1.00  0.00           H  
HETATM   88  H19 UNL     1      -1.657  -0.948   4.073  1.00  0.00           H  
HETATM   89  H20 UNL     1      -2.603   0.573   3.584  1.00  0.00           H  
HETATM   90  H21 UNL     1      -0.685  -2.418   2.015  1.00  0.00           H  
HETATM   91  H22 UNL     1      -1.545  -1.986   0.547  1.00  0.00           H  
HETATM   92  H23 UNL     1      -2.315   1.504   1.523  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.893  -0.493  -0.776  1.00  0.00           H  
HETATM   94  H25 UNL     1      -2.759   1.032  -0.814  1.00  0.00           H  
HETATM   95  H26 UNL     1      -0.106   0.767  -1.295  1.00  0.00           H  
HETATM   96  H27 UNL     1      -0.865   2.207  -0.673  1.00  0.00           H  
HETATM   97  H28 UNL     1       0.557   2.111   1.013  1.00  0.00           H  
HETATM   98  H29 UNL     1       0.847  -0.960  -0.899  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.540  -0.633  -1.223  1.00  0.00           H  
HETATM  100  H31 UNL     1       2.083  -1.586   0.179  1.00  0.00           H  
HETATM  101  H32 UNL     1       1.186   2.318  -1.018  1.00  0.00           H  
HETATM  102  H33 UNL     1       2.314   1.189  -1.764  1.00  0.00           H  
HETATM  103  H34 UNL     1       3.523   3.044  -1.347  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.981   3.361   0.294  1.00  0.00           H  
HETATM  105  H36 UNL     1       5.102   2.616   0.350  1.00  0.00           H  
HETATM  106  H37 UNL     1       6.434   2.792  -0.798  1.00  0.00           H  
HETATM  107  H38 UNL     1       5.824   4.465  -1.619  1.00  0.00           H  
HETATM  108  H39 UNL     1       6.017   4.638  -3.438  1.00  0.00           H  
HETATM  109  H40 UNL     1       8.206   4.472  -3.218  1.00  0.00           H  
HETATM  110  H41 UNL     1       8.435   5.238  -1.278  1.00  0.00           H  
HETATM  111  H42 UNL     1       8.452   2.262  -3.720  1.00  0.00           H  
HETATM  112  H43 UNL     1       9.275   1.925  -1.023  1.00  0.00           H  
HETATM  113  H44 UNL     1       6.904   0.768  -2.998  1.00  0.00           H  
HETATM  114  H45 UNL     1       7.329  -0.914  -2.474  1.00  0.00           H  
HETATM  115  H46 UNL     1       7.254  -3.058   0.756  1.00  0.00           H  
HETATM  116  H47 UNL     1       7.197  -3.628  -2.077  1.00  0.00           H  
HETATM  117  H48 UNL     1       7.110  -4.734  -0.706  1.00  0.00           H  
HETATM  118  H49 UNL     1       8.725  -4.339  -1.284  1.00  0.00           H  
HETATM  119  H50 UNL     1       9.680  -3.494   0.638  1.00  0.00           H  
HETATM  120  H51 UNL     1      10.031  -1.381   1.704  1.00  0.00           H  
HETATM  121  H52 UNL     1      10.625  -1.016  -0.193  1.00  0.00           H  
HETATM  122  H53 UNL     1      11.696  -2.247  -1.687  1.00  0.00           H  
HETATM  123  H54 UNL     1       9.143  -2.330  -2.519  1.00  0.00           H  
HETATM  124  H55 UNL     1      10.764  -1.009  -3.115  1.00  0.00           H  
HETATM  125  H56 UNL     1       4.057  -1.368   1.468  1.00  0.00           H  
HETATM  126  H57 UNL     1       5.652  -0.661   1.368  1.00  0.00           H  
HETATM  127  H58 UNL     1       4.706  -0.903  -0.112  1.00  0.00           H  
HETATM  128  H59 UNL     1       4.156   2.158   2.827  1.00  0.00           H  
HETATM  129  H60 UNL     1       5.791   1.645   2.223  1.00  0.00           H  
HETATM  130  H61 UNL     1       4.782   0.528   3.171  1.00  0.00           H  
HETATM  131  H62 UNL     1       2.457   1.985   1.639  1.00  0.00           H  
HETATM  132  H63 UNL     1       2.285   0.864   3.597  1.00  0.00           H  
HETATM  133  H64 UNL     1       2.991  -0.614   2.990  1.00  0.00           H  
HETATM  134  H65 UNL     1       0.986  -1.486   2.243  1.00  0.00           H  
HETATM  135  H66 UNL     1       0.603  -0.634   3.722  1.00  0.00           H  
HETATM  136  H67 UNL     1      -0.706   1.165   4.019  1.00  0.00           H  
HETATM  137  H68 UNL     1      -0.903   2.378   2.622  1.00  0.00           H  
HETATM  138  H69 UNL     1       0.672   1.993   3.277  1.00  0.00           H  
HETATM  139  H70 UNL     1      -4.225   0.642   2.173  1.00  0.00           H  
HETATM  140  H71 UNL     1      -5.121  -0.990  -4.410  1.00  0.00           H  
HETATM  141  H72 UNL     1      -7.232  -1.899  -4.568  1.00  0.00           H  
HETATM  142  H73 UNL     1      -7.855  -1.205  -3.051  1.00  0.00           H  
HETATM  143  H74 UNL     1      -6.646  -2.496  -3.003  1.00  0.00           H  
HETATM  144  H75 UNL     1      -5.241   1.360  -4.202  1.00  0.00           H  
HETATM  145  H76 UNL     1      -7.513   0.050  -5.294  1.00  0.00           H  
HETATM  146  H77 UNL     1      -6.991   2.559  -3.250  1.00  0.00           H  
HETATM  147  H78 UNL     1     -10.688   0.435  -4.295  1.00  0.00           H  
HETATM  148  H79 UNL     1     -11.266   2.160  -4.457  1.00  0.00           H  
HETATM  149  H80 UNL     1     -11.217   1.360  -2.798  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   65   73
CONECT    6    7   60   74
CONECT    7    8
CONECT    8    9   10   59
CONECT    9   75   76   77
CONECT   10   11   78   79
CONECT   11   12   16   80
CONECT   12   13   13   81
CONECT   13   14   15
CONECT   14   82   83   84
CONECT   15   85   86   87
CONECT   16   17
CONECT   17   18   21   59
CONECT   18   19   88   89
CONECT   19   20   22   57
CONECT   20   21   90   91
CONECT   22   23   59   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   57   97
CONECT   26   27   28   54
CONECT   27   98   99  100
CONECT   28   29  101  102
CONECT   29   30  103  104
CONECT   30   31   51  105
CONECT   31   32
CONECT   32   33   39  106
CONECT   33   34
CONECT   34   35  107  108
CONECT   35   36   37  109
CONECT   36  110
CONECT   37   38   39  111
CONECT   38  112
CONECT   39   40  113
CONECT   40   41
CONECT   41   42   49  114
CONECT   42   43
CONECT   43   44   45  115
CONECT   44  116  117  118
CONECT   45   46   47  119
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50  124
CONECT   51   52   53   54
CONECT   52  125  126  127
CONECT   53  128  129  130
CONECT   54   55  131
CONECT   55   56  132  133
CONECT   56   57  134  135
CONECT   57   58
CONECT   58  136  137  138
CONECT   59  139
CONECT   60   61
CONECT   61   62   63  140
CONECT   62  141  142  143
CONECT   63   64   65  144
CONECT   64  145
CONECT   65   66  146
CONECT   66   67
CONECT   67   68   69   69
CONECT   68  147  148  149
END
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SMILES for HMDB0035750 (Ziziphin)

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O
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INCHI for HMDB0035750 (Ziziphin)

InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ZizyphinHMDB
4-(Acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-3-yl acetic acidGenerator
Chemical FormulaC51H80O18
Average Molecular Weight981.1701
Monoisotopic Molecular Weight980.534465756
IUPAC Name3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate
Traditional Name3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate
CAS Registry Number73667-51-3
SMILES
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
InChI KeyMHCWKKSYGWYURT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Dicarboxylic acid or derivatives
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point213 - 215 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.31ALOGPS
logP3.22ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area247.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity241.3 m³·mol⁻¹ChemAxon
Polarizability105.4 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]-335.58630932474
DeepCCS[M+Na]+309.65530932474
AllCCS[M+H]+310.332859911
AllCCS[M+H-H2O]+310.432859911
AllCCS[M+NH4]+310.232859911
AllCCS[M+Na]+310.132859911
AllCCS[M-H]-238.532859911
AllCCS[M+Na-2H]-245.232859911
AllCCS[M+HCOO]-252.432859911

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, 2022.7.06 minutes32390414
Predicted by Siyang on May 30, 202217.6071 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid116.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4648.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid116.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid262.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid158.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid682.9 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 Acid813.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)229.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1463.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid775.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2122.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid557.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid597.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate123.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA169.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 10V, Positive-QTOFsplash10-0ul9-3100314936-7c54fa3f006005d2c89f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 20V, Positive-QTOFsplash10-0ff0-9100718711-337c41d72ee0a756bded2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 40V, Positive-QTOFsplash10-0uk9-4400918401-b48489a2ee6b7f5bc5f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 10V, Negative-QTOFsplash10-0159-9101000224-735e6b27f9ce5963a2fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 20V, Negative-QTOFsplash10-0nmj-5700135924-650f600b16068f2738162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 40V, Negative-QTOFsplash10-0bt9-9501102100-e69a52b790cebed5b9092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 10V, Positive-QTOFsplash10-000i-0200145296-ee2451950abd1e4600a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 20V, Positive-QTOFsplash10-000i-0800589141-c261d0efa1b81ce5af752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 40V, Positive-QTOFsplash10-052r-7910567214-4d67b97ca273a473c9c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 10V, Negative-QTOFsplash10-00or-1100000129-2957516dc3b4d9541de22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 20V, Negative-QTOFsplash10-06di-7300000469-b2b61172878aea3485a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ziziphin 40V, Negative-QTOFsplash10-054x-7100000922-9c99ad0fd938bbcc2d6a2021-09-22Wishart 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 IDFDB014480
KNApSAcK IDC00003561
Chemspider IDNot Available
KEGG Compound IDC08991
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZiziphin
METLIN IDNot Available
PubChem Compound131751861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1851401
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.