Hmdb loader

Showing metabocard for Notoginsenoside T1 (HMDB0039049)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:24:05 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039049
Secondary Accession Numbers
  • HMDB39049
Metabolite Identification
Common NameNotoginsenoside T1
DescriptionNotoginsenoside T1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Notoginsenoside T1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863303
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039049 (Notoginsenoside T1)


  Mrv0541 02241211192D          

 46 51  0  0  0  0            999 V2000
   -3.2440    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5808    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8159    3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039049 (Notoginsenoside T1)

HMDB0039049
     RDKit          3D
Notoginsenoside T1
106111  0  0  0  0  0  0  0  0999 V2000
    5.2776    0.7656    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.0297   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.8172   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.3484   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -0.2465   -2.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -0.7244    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -1.2512   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -0.5262    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -1.4019    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
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 46104  1  0
 46105  1  0
 46106  1  0
M  END
Download

3D SDF for HMDB0039049 (Notoginsenoside T1)


  Mrv0541 02241211192D          

 46 51  0  0  0  0            999 V2000
   -3.2440    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    4.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -3.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -4.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -3.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039049

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+

> <INCHI_KEY>
OUICDHFBMJCDTL-GHRIWEEISA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.8556

> <EXACT_MASS>
652.41864814

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.47961105967488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.464233720666662

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.091045099012849

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1962253653087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44690550704664733

> <JCHEM_POLAR_SURFACE_AREA>
172.6

> <JCHEM_REFRACTIVITY>
170.45460000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039049 (Notoginsenoside T1)

HMDB0039049
     RDKit          3D
Notoginsenoside T1
106111  0  0  0  0  0  0  0  0999 V2000
    5.2776    0.7656    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.0297   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.8172   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.3484   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -0.2465   -2.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -0.7244    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -1.2512   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -0.5262    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -1.4019    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    0.7858    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.4941   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.8707   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.4659   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    1.2127   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.5629    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.5307    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.8519   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.8467   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.7045   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -0.9989   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.8779   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.5462    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.9920   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -3.8325   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.0653   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -3.9488   -2.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -1.8482   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.9403   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -2.2791   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.0874   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.1962   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.1953    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    0.9868    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.3167    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    1.1406    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632    1.9916   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052    1.1223   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271    1.9417    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953    2.9506    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    2.4840    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    3.9091    2.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    2.0953    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.7027    2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.0637   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    0.3395    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.2309    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -0.3097    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    1.3813    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.1267    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.0435   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    1.1287   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5897   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -1.6514    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703   -1.4255    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7259   -0.9500    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    1.6766    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3112    0.9462    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856    0.7907    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.3945    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.9997   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    1.5289   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    0.6553   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    2.3100   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    2.5977    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    2.9347    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    3.3684   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.5503    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -1.3416    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.7720   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.5136   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -2.2453    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -0.8112   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -3.3764    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -3.0532    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9820    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -2.5444   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -3.7221   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -4.4992   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -4.5463   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.8103   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -4.8927   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.4539   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.2155   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -1.6140   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.9605    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -3.3894   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -2.0271   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -0.7604   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    0.8215   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.4817   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846    0.4464    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    2.6227   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366    2.6321   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    1.6439   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0631    1.2490    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5695    2.4956    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    2.2758    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    4.1341    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    2.9848    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    0.9472    3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.8133    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.5837   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.1429    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.6109    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.2087    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 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
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
  8  6  1  0
 16 11  1  0
 45 20  1  0
 45 14  1  0
 30 21  1  0
 42 33  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  0
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 13 63  1  0
 13 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
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 18 70  1  0
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 40 98  1  0
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 42100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END
Download

PDB for HMDB0039049 (Notoginsenoside T1)

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      -6.055   0.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.055  -1.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.723  -1.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.392  -1.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.392   0.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.723   1.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.059  -1.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.729  -1.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.729   0.478   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.059   1.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.598   1.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.598   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.729   3.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.059   2.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.054   0.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.951   2.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.054   3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.054   4.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.719   5.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.390   5.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.390   7.101   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.054   7.871   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.879   6.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.968   7.791   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.968   9.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.391   7.201   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.366   6.302   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.729   5.085   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.760  -0.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.729   2.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.392   2.018   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.952  -3.169   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.811  -2.922   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.391  -1.833   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.059  -3.374   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.289  -4.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.289  -6.251   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.044  -7.021   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.374  -6.251   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.374  -4.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.044  -3.942   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.044  -8.562   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.292  -9.332   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.044  -2.401   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.709  -3.939   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.709  -7.021   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   28                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   24                                                       
CONECT   28   13                                                            
CONECT   29   11                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35    7   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   44                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END
Download

3D PDB for HMDB0039049 (Notoginsenoside T1)

COMPND    HMDB0039049
HETATM    1  C1  UNL     1       5.278   0.766   1.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.827   1.030  -0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.707   0.817  -1.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.094   0.348  -0.980  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.393  -0.246  -2.251  1.00  0.00           O  
HETATM    6  C5  UNL     1       7.321  -0.724   0.031  1.00  0.00           C  
HETATM    7  O2  UNL     1       8.734  -1.251  -0.038  1.00  0.00           O  
HETATM    8  C6  UNL     1       8.332  -0.526   1.088  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.302  -1.402   2.335  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.007   0.786   1.263  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.448   1.494  -0.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.922   1.871  -1.600  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.430   1.466  -1.641  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.143   1.213  -0.220  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.084   2.563   0.467  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.401   0.531   0.258  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.580  -0.852  -0.248  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.069  -0.847  -1.575  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.347  -1.704  -0.140  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.097  -0.999  -0.511  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.139  -1.878  -0.480  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.432  -2.546   0.801  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.813  -2.992  -1.463  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.960  -3.833  -1.871  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.154  -3.065  -2.356  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.229  -3.949  -2.367  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.449  -1.848  -1.521  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.284  -0.940  -2.405  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.384  -2.279  -0.427  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.246  -1.087  -1.088  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.536   0.196  -0.425  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.269   0.195   0.740  1.00  0.00           O  
HETATM   33  C28 UNL     1      -4.396   0.987   0.747  1.00  0.00           C  
HETATM   34  O6  UNL     1      -5.601   0.317   0.833  1.00  0.00           O  
HETATM   35  C29 UNL     1      -6.686   1.141   0.950  1.00  0.00           C  
HETATM   36  C30 UNL     1      -6.963   1.992  -0.279  1.00  0.00           C  
HETATM   37  O7  UNL     1      -7.205   1.122  -1.337  1.00  0.00           O  
HETATM   38  C31 UNL     1      -6.727   1.942   2.202  1.00  0.00           C  
HETATM   39  O8  UNL     1      -7.695   2.951   2.019  1.00  0.00           O  
HETATM   40  C32 UNL     1      -5.402   2.484   2.546  1.00  0.00           C  
HETATM   41  O9  UNL     1      -5.480   3.909   2.512  1.00  0.00           O  
HETATM   42  C33 UNL     1      -4.243   2.095   1.720  1.00  0.00           C  
HETATM   43  O10 UNL     1      -3.229   1.703   2.642  1.00  0.00           O  
HETATM   44  C34 UNL     1      -1.289   1.064  -0.286  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.041   0.339   0.103  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.045   0.231   1.619  1.00  0.00           C  
HETATM   47  H1  UNL     1       5.398  -0.310   1.483  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.180   1.381   1.444  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.536   1.127   2.013  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.284   1.044  -2.111  1.00  0.00           H  
HETATM   51  H5  UNL     1       7.856   1.129  -0.877  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.337  -0.590  -2.136  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.700  -1.651   0.003  1.00  0.00           H  
HETATM   54  H8  UNL     1       9.370  -1.425   2.691  1.00  0.00           H  
HETATM   55  H9  UNL     1       8.036  -2.430   2.084  1.00  0.00           H  
HETATM   56  H10 UNL     1       7.726  -0.950   3.158  1.00  0.00           H  
HETATM   57  H11 UNL     1       8.458   1.677   0.956  1.00  0.00           H  
HETATM   58  H12 UNL     1       9.311   0.946   2.322  1.00  0.00           H  
HETATM   59  H13 UNL     1       9.986   0.791   0.701  1.00  0.00           H  
HETATM   60  H14 UNL     1       3.380   2.395   0.393  1.00  0.00           H  
HETATM   61  H15 UNL     1       2.908   3.000  -1.707  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.413   1.529  -2.508  1.00  0.00           H  
HETATM   63  H17 UNL     1       1.366   0.655  -2.342  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.802   2.310  -2.023  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.651   2.598   1.423  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.086   2.935   0.677  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.570   3.368  -0.166  1.00  0.00           H  
HETATM   68  H22 UNL     1       2.515   0.550   1.353  1.00  0.00           H  
HETATM   69  H23 UNL     1       3.377  -1.342   0.352  1.00  0.00           H  
HETATM   70  H24 UNL     1       3.384  -1.772  -1.731  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.529  -2.514  -0.912  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.292  -2.245   0.826  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.185  -0.811  -1.635  1.00  0.00           H  
HETATM   74  H28 UNL     1      -2.142  -3.376   0.595  1.00  0.00           H  
HETATM   75  H29 UNL     1      -0.516  -3.053   1.165  1.00  0.00           H  
HETATM   76  H30 UNL     1      -1.850  -1.982   1.616  1.00  0.00           H  
HETATM   77  H31 UNL     1      -0.370  -2.544  -2.378  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.084  -3.722  -0.992  1.00  0.00           H  
HETATM   79  H33 UNL     1      -1.570  -4.499  -2.699  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.203  -4.546  -1.058  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.969  -2.810  -3.417  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.966  -4.893  -2.298  1.00  0.00           H  
HETATM   83  H37 UNL     1      -3.643  -0.454  -3.178  1.00  0.00           H  
HETATM   84  H38 UNL     1      -4.883  -0.216  -1.837  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.956  -1.614  -2.990  1.00  0.00           H  
HETATM   86  H40 UNL     1      -4.069  -1.960   0.584  1.00  0.00           H  
HETATM   87  H41 UNL     1      -4.372  -3.389  -0.382  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.447  -2.027  -0.634  1.00  0.00           H  
HETATM   89  H43 UNL     1      -1.757  -0.760  -2.079  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.171   0.822  -1.144  1.00  0.00           H  
HETATM   91  H45 UNL     1      -4.435   1.482  -0.273  1.00  0.00           H  
HETATM   92  H46 UNL     1      -7.585   0.446   0.995  1.00  0.00           H  
HETATM   93  H47 UNL     1      -6.100   2.623  -0.561  1.00  0.00           H  
HETATM   94  H48 UNL     1      -7.837   2.632  -0.057  1.00  0.00           H  
HETATM   95  H49 UNL     1      -7.044   1.644  -2.174  1.00  0.00           H  
HETATM   96  H50 UNL     1      -7.063   1.249   3.015  1.00  0.00           H  
HETATM   97  H51 UNL     1      -8.570   2.496   1.840  1.00  0.00           H  
HETATM   98  H52 UNL     1      -5.233   2.276   3.656  1.00  0.00           H  
HETATM   99  H53 UNL     1      -6.396   4.134   2.800  1.00  0.00           H  
HETATM  100  H54 UNL     1      -3.753   2.985   1.209  1.00  0.00           H  
HETATM  101  H55 UNL     1      -3.528   0.947   3.194  1.00  0.00           H  
HETATM  102  H56 UNL     1      -1.570   1.813   0.483  1.00  0.00           H  
HETATM  103  H57 UNL     1      -1.108   1.584  -1.261  1.00  0.00           H  
HETATM  104  H58 UNL     1       0.418   1.143   2.097  1.00  0.00           H  
HETATM  105  H59 UNL     1       0.585  -0.611   1.970  1.00  0.00           H  
HETATM  106  H60 UNL     1      -1.065   0.209   2.048  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   11
CONECT    3    4   50
CONECT    4    5    6   51
CONECT    5   52
CONECT    6    7    8   53
CONECT    7    8
CONECT    8    9   10
CONECT    9   54   55   56
CONECT   10   57   58   59
CONECT   11   12   16   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   16   45
CONECT   15   65   66   67
CONECT   16   17   68
CONECT   17   18   19   69
CONECT   18   70
CONECT   19   20   71   72
CONECT   20   21   45   73
CONECT   21   22   23   30
CONECT   22   74   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   27   81
CONECT   26   82
CONECT   27   28   29   30
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   31   89
CONECT   31   32   44   90
CONECT   32   33
CONECT   33   34   42   91
CONECT   34   35
CONECT   35   36   38   92
CONECT   36   37   93   94
CONECT   37   95
CONECT   38   39   40   96
CONECT   39   97
CONECT   40   41   42   98
CONECT   41   99
CONECT   42   43  100
CONECT   43  101
CONECT   44   45  102  103
CONECT   45   46
CONECT   46  104  105  106
END
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SMILES for HMDB0039049 (Notoginsenoside T1)

C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039049 (Notoginsenoside T1)

InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC36H60O10
Average Molecular Weight652.8556
Monoisotopic Molecular Weight652.41864814
IUPAC Name2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number343962-53-8
SMILES
C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+
InChI KeyOUICDHFBMJCDTL-GHRIWEEISA-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.12 g/LALOGPS
logP1.74ALOGPS
logP1.46ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area172.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity170.45 m³·mol⁻¹ChemAxon
Polarizability73.48 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+248.06531661259
DarkChem[M-H]-238.82431661259
DeepCCS[M-2H]-287.28530932474
DeepCCS[M+Na]+261.91130932474
AllCCS[M+H]+247.232859911
AllCCS[M+H-H2O]+246.532859911
AllCCS[M+NH4]+247.832859911
AllCCS[M+Na]+248.032859911
AllCCS[M-H]-230.832859911
AllCCS[M+Na-2H]-235.432859911
AllCCS[M+HCOO]-240.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Notoginsenoside T1C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O3302.1Standard polar33892256
Notoginsenoside T1C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O4056.7Standard non polar33892256
Notoginsenoside T1C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O4995.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Notoginsenoside T1,1TMS,isomer #1C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5036.7Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #2C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5017.9Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #3C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5113.0Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #4C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C5099.1Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #5C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C5105.4Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #6C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C5094.3Semi standard non polar33892256
Notoginsenoside T1,1TMS,isomer #7C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C5092.1Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #1C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C4845.6Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #10C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4840.0Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #11C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4853.3Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #12C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C5005.2Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #13C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C5006.3Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #14C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4971.4Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #15C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4977.9Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #16C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C4999.1Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #17C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C4981.3Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #18C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C4985.1Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #19C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C4979.7Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #2C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C4952.3Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #20C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C4972.7Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #21C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4980.2Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #3C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C4940.9Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #4C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C4940.5Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #5C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4915.8Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #6C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4913.8Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #7C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C4891.6Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #8C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C4884.2Semi standard non polar33892256
Notoginsenoside T1,2TMS,isomer #9C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C4885.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #1C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C4702.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #10C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C4821.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #11C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C4798.6Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #12C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C4802.3Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #13C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C4791.6Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #14C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C4787.7Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #15C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4790.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #16C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C4728.7Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #17C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C4722.4Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #18C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4681.4Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #19C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4695.0Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #2C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C4703.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #20C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C4733.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #21C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C4708.2Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #22C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C4716.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #23C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C4708.6Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #24C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C4700.3Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #25C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4706.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #26C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C4861.2Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #27C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C4842.9Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #28C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C4841.8Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #29C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C4830.8Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #3C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C4695.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #30C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C4816.2Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #31C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4827.2Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #32C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C4867.6Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #33C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C4847.6Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #34C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4860.0Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #35C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C4860.0Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #4C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4653.0Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #5C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4666.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #6C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C4816.5Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #7C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C4814.2Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #8C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C4783.1Semi standard non polar33892256
Notoginsenoside T1,3TMS,isomer #9C/C(=C\C(O[Si](C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C4781.0Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #1C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5264.3Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #2C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5239.8Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #3C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5327.5Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #4C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C5286.2Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #5C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C5334.9Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #6C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5316.4Semi standard non polar33892256
Notoginsenoside T1,1TBDMS,isomer #7C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5321.4Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #1C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5279.9Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #10C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5293.8Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #11C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5306.2Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #12C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C5410.7Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #13C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C5445.7Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #14C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5418.9Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #15C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5422.7Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #16C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C5420.7Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #17C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5404.6Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #18C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5410.0Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #19C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5443.9Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #2C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5383.2Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #20C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5429.4Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #21C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CC12C5445.0Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #3C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C5357.7Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #4C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C5390.4Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #5C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C5369.2Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #6C/C(=C\C(O[Si](C)(C)C(C)(C)C)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C5368.1Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #7C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C5323.2Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #8C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C5292.9Semi standard non polar33892256
Notoginsenoside T1,2TBDMS,isomer #9C/C(=C\C(O)C1OC1(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C5332.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Notoginsenoside T1 GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 10V, Positive-QTOFsplash10-00rl-0000918000-74e62b437da968634ec92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 20V, Positive-QTOFsplash10-00di-0101901000-3630648df6c434aea3402016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 40V, Positive-QTOFsplash10-00di-3215900000-ded27198ae04a33206322016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 10V, Negative-QTOFsplash10-0uk9-2200619000-2944fa4f32f3aad43c522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 20V, Negative-QTOFsplash10-00dr-3201912000-846e68519e35aea687252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 40V, Negative-QTOFsplash10-00dr-9101800000-331dd2231d567d847a162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 10V, Positive-QTOFsplash10-0udu-0000159000-e5d5fa5150084f8d3e462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 20V, Positive-QTOFsplash10-014r-0100259000-e3dede0e4fc8fede76bd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 40V, Positive-QTOFsplash10-0005-3011191000-fd29a1245de0fc0948e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 10V, Negative-QTOFsplash10-0udi-0000009000-cc4401025987b57c9ac02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 20V, Negative-QTOFsplash10-0udi-2000039000-587576579c362642ae652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside T1 40V, Negative-QTOFsplash10-052f-9000046000-5674d59a12698137469c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018546
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752527
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.