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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:20:17 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035362

Secondary Accession Numbers

HMDB35362

Metabolite Identification

Common Name

Notoginsenoside R2

Description

Notoginsenoside R2 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 Notoginsenoside R2.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061308242D          

 54 59  0  0  0  0            999 V2000
   -4.8246    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -0.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -5.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -3.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38  5  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39  6  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 40  7  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 13  1  0  0  0  0
 41 21  1  0  0  0  0
 42 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 41  1  0  0  0  0
 51 19  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 36  1  0  0  0  0
 54 33  1  0  0  0  0
 54 35  1  0  0  0  0
M  END

HMDB0035362
     RDKit          3D
Notoginsenoside R2
124129  0  0  0  0  0  0  0  0999 V2000
   10.0079    1.1867    3.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.0708    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472   -1.3109    2.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897   -0.1363    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0215    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.5461    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.7331    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.4751   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    1.5169   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.4511    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.7790    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.4256    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.6180    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.6314   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -0.2539    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.9511   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.1382   -2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.9274   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.5126   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.7411   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.3372   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -3.2811   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -3.7130   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.2184   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -4.3118   -2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -2.2746   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.5774   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.0307   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.1975   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -0.1152   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.8952   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    1.3981   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    2.6543    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    3.1592    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    2.3615    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    2.1756    3.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    3.5169    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    2.8246    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    3.0880   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    3.7178   -1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.5528   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.0774    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.3074   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259   -0.9231    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -1.6098    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7576   -1.0352    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865   -1.1929    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182    0.4614    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7058    1.1542    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.9879   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564    0.6115   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.6556   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2244   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4063    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797    1.9677    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867    1.0340    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    1.4165    4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613   -1.9553    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361   -1.0999    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521   -1.9242    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603   -1.1093    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    1.8761    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.8226    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    1.8450    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    2.5534    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.3827    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -0.2845   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.6213   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.4752   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.0129    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    2.1113    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.5949    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    2.3587    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.8643    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    2.2368   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.3236   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    2.4132   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0594    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.5878   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.6985   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.8835   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.2002   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -2.2830   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.3452   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2806   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.1231   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -3.7905   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.6337   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -4.8195   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.3636   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.7144   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -5.1322   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.7579   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -2.2750   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -1.2947   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.8560    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -2.9331    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -4.1410   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7270   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.3160    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.7779    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    4.1401    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    2.9383    3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.3832    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.2183    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.6026    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    3.3741    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138    3.3073   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7437    1.1316   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308242D          

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M  END
> <DATABASE_ID>
HMDB0035362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3

> <INCHI_KEY>
FNIRVWPHRMMRQI-UHFFFAOYSA-N

> <FORMULA>
C41H70O13

> <MOLECULAR_WEIGHT>
770.9867

> <EXACT_MASS>
770.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11866389300414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3118366586666654

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.743048746535628

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114541649105226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9011008416716972

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
197.69250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035362
     RDKit          3D
Notoginsenoside R2
124129  0  0  0  0  0  0  0  0999 V2000
   10.0079    1.1867    3.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.0708    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472   -1.3109    2.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897   -0.1363    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0215    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.5461    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.7331    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.4751   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6898    0.4511    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.7790    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.4256    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.6180    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.6314   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -0.2539    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.9511   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.1382   -2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.9274   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.5126   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.7411   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.3372   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -3.2811   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -3.7130   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.2184   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1525   -1.1975   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -0.1152   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.8952   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    1.3981   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    2.6543    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2104    2.3615    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7053    3.0880   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    3.7178   -1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.5528   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.0774    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.3074   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259   -0.9231    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -1.6098    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7576   -1.0352    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865   -1.1929    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182    0.4614    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7058    1.1542    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.9879   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564    0.6115   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.6556   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2244   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4063    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797    1.9677    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867    1.0340    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    1.4165    4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613   -1.9553    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361   -1.0999    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521   -1.9242    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9040   -0.2845   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.6213   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.4752   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2886    2.1113    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.5949    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    2.3587    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6281    2.4132   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0594    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.5878   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.6985   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.8835   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.2002   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -2.2830   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.3452   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2806   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1335   -3.7905   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.6337   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -4.8195   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.3636   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.7144   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -5.1322   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.7579   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -2.2750   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -1.2947   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.8560    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -2.9331    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -4.1410   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7270   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.3160    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.7779    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    4.1401    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    2.9383    3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.3832    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.2183    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.6026    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    3.3741    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138    3.3073   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    4.5356   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.1316   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.2309   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.6243   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -2.6569    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072   -1.5311    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7041   -0.8898    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9002    0.5798    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987    1.1076    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6801    2.0824   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9278    1.3570   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.9903   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.5392    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.9268    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.0775    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.5545    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.006   1.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.001   4.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.261   0.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.398   0.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.766   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.200   1.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.088   6.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.148   2.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.364   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.358   4.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.074  -2.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.043  -7.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.790   2.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.559  -7.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.558  -2.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.552  -6.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.035  -4.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.481  -4.526   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.029  -5.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.474  -3.349   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.513  -5.068   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.950  -1.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.597  -1.087   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.189   6.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.083  -9.413   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.068  -7.059   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.028  -5.432   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.004  -5.974   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.022  -4.162   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.927   6.275   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.520  -6.245   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.943  -0.723   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.435  -1.629   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.990  -3.620   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   13                                                       
CONECT   10    9   20                                                       
CONECT   11   15   21                                                       
CONECT   12   14   27                                                       
CONECT   13    9   41                                                       
CONECT   14   12   38                                                       
CONECT   15   11   39                                                       
CONECT   16   22   26                                                       
CONECT   17   24   40                                                       
CONECT   18   25   42                                                       
CONECT   19   23   51                                                       
CONECT   20    1    2   10                                                  
CONECT   21   11   28   41                                                  
CONECT   22   16   28   43                                                  
CONECT   23   19   29   44                                                  
CONECT   24   17   34   52                                                  
CONECT   25   18   30   53                                                  
CONECT   26   16   38   40                                                  
CONECT   27   12   37   45                                                  
CONECT   28   21   22   39                                                  
CONECT   29   23   32   46                                                  
CONECT   30   25   31   47                                                  
CONECT   31   30   33   48                                                  
CONECT   32   29   35   49                                                  
CONECT   33   31   36   54                                                  
CONECT   34   24   37   38                                                  
CONECT   35   32   51   54                                                  
CONECT   36   33   52   53                                                  
CONECT   37    3    4   27   34                                             
CONECT   38    5   14   26   34                                             
CONECT   39    6   15   28   40                                             
CONECT   40    7   17   26   39                                             
CONECT   41    8   13   21   50                                             
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   27                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   41                                                            
CONECT   51   19   35                                                       
CONECT   52   24   36                                                       
CONECT   53   25   36                                                       
CONECT   54   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0035362
HETATM    1  C1  UNL     1      10.008   1.187   3.478  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.434  -0.071   2.958  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.247  -1.311   2.981  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.190  -0.136   2.459  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.299   1.021   2.388  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.835   1.546   1.121  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.000   0.733   0.174  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.793  -0.475  -0.227  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.901   1.517  -0.977  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.690   0.451   0.830  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.999   1.779   1.196  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.525   1.426   1.296  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.385   0.618   0.015  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.390   1.631  -1.059  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.617  -0.254   0.158  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.747  -0.951  -1.116  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.882  -0.138  -2.235  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.590  -1.927  -1.265  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.261  -1.513  -0.783  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.199  -1.741  -1.848  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.631  -1.337  -3.241  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.132  -3.281  -1.989  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.922  -3.713  -2.961  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.275  -3.218  -2.553  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.056  -4.312  -2.182  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.208  -2.275  -1.365  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.571  -1.577  -1.402  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.143  -3.031  -0.102  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.153  -1.198  -1.561  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.301  -0.115  -0.579  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.167   0.895  -1.082  1.00  0.00           O  
HETATM   32  C28 UNL     1      -3.028   1.398  -0.102  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.464   2.654   0.331  1.00  0.00           O  
HETATM   34  C29 UNL     1      -3.187   3.159   1.371  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.210   2.361   2.627  1.00  0.00           C  
HETATM   36  O6  UNL     1      -1.936   2.176   3.173  1.00  0.00           O  
HETATM   37  C31 UNL     1      -4.594   3.517   0.936  1.00  0.00           C  
HETATM   38  O7  UNL     1      -5.536   2.825   1.652  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.705   3.088  -0.532  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.748   3.718  -1.299  1.00  0.00           O  
HETATM   41  C33 UNL     1      -4.440   1.553  -0.482  1.00  0.00           C  
HETATM   42  O9  UNL     1      -5.390   1.077   0.418  1.00  0.00           O  
HETATM   43  C34 UNL     1      -6.395   0.307  -0.212  1.00  0.00           C  
HETATM   44  O10 UNL     1      -6.426  -0.923   0.383  1.00  0.00           O  
HETATM   45  C35 UNL     1      -7.577  -1.610   0.070  1.00  0.00           C  
HETATM   46  C36 UNL     1      -8.758  -1.035   0.859  1.00  0.00           C  
HETATM   47  O11 UNL     1      -9.886  -1.193   0.082  1.00  0.00           O  
HETATM   48  C37 UNL     1      -8.518   0.461   1.034  1.00  0.00           C  
HETATM   49  O12 UNL     1      -9.706   1.154   1.236  1.00  0.00           O  
HETATM   50  C38 UNL     1      -7.717   0.988  -0.137  1.00  0.00           C  
HETATM   51  O13 UNL     1      -8.456   0.611  -1.284  1.00  0.00           O  
HETATM   52  C39 UNL     1       0.050   0.656  -0.593  1.00  0.00           C  
HETATM   53  C40 UNL     1       1.136  -0.224  -0.044  1.00  0.00           C  
HETATM   54  C41 UNL     1       0.742  -0.406   1.431  1.00  0.00           C  
HETATM   55  H1  UNL     1       9.880   1.968   2.698  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.087   1.034   3.683  1.00  0.00           H  
HETATM   57  H3  UNL     1       9.451   1.416   4.425  1.00  0.00           H  
HETATM   58  H4  UNL     1       9.961  -1.955   2.122  1.00  0.00           H  
HETATM   59  H5  UNL     1      11.336  -1.100   2.992  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.052  -1.924   3.895  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.860  -1.109   2.121  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.863   1.876   2.891  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.496   0.823   3.150  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.750   1.845   0.513  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.353   2.553   1.309  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.499  -1.383   0.289  1.00  0.00           H  
HETATM   67  H13 UNL     1       7.904  -0.285  -0.087  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.801  -0.621  -1.358  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.891   2.475  -0.735  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.959   0.013   1.814  1.00  0.00           H  
HETATM   71  H17 UNL     1       4.289   2.111   2.216  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.240   2.595   0.531  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.935   2.359   1.245  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.406   0.864   2.213  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.293   2.237  -1.185  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.090   1.324  -2.060  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.628   2.413  -0.731  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.246  -1.059   0.883  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.655  -1.588  -1.127  1.00  0.00           H  
HETATM   80  H26 UNL     1       3.658  -0.699  -3.031  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.938  -2.883  -0.761  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.628  -2.200  -2.344  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.951  -2.283  -0.004  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.056  -0.345  -3.334  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.341  -1.281  -3.827  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.189  -2.123  -3.784  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.134  -3.791  -1.023  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.105  -3.634  -2.461  1.00  0.00           H  
HETATM   89  H35 UNL     1      -0.888  -4.820  -3.001  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.618  -3.364  -3.973  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.798  -2.714  -3.392  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.484  -5.132  -2.074  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.521  -0.758  -2.139  1.00  0.00           H  
HETATM   94  H40 UNL     1      -4.357  -2.275  -1.776  1.00  0.00           H  
HETATM   95  H41 UNL     1      -3.892  -1.295  -0.389  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.329  -2.856   0.583  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.081  -2.933   0.528  1.00  0.00           H  
HETATM   98  H44 UNL     1      -2.128  -4.141  -0.324  1.00  0.00           H  
HETATM   99  H45 UNL     1      -1.505  -0.727  -2.545  1.00  0.00           H  
HETATM  100  H46 UNL     1      -1.604  -0.316   0.433  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.899   0.778   0.797  1.00  0.00           H  
HETATM  102  H48 UNL     1      -2.672   4.140   1.647  1.00  0.00           H  
HETATM  103  H49 UNL     1      -3.847   2.938   3.363  1.00  0.00           H  
HETATM  104  H50 UNL     1      -3.711   1.383   2.547  1.00  0.00           H  
HETATM  105  H51 UNL     1      -1.735   1.218   3.320  1.00  0.00           H  
HETATM  106  H52 UNL     1      -4.797   4.603   1.066  1.00  0.00           H  
HETATM  107  H53 UNL     1      -5.887   3.374   2.400  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.714   3.307  -0.861  1.00  0.00           H  
HETATM  109  H55 UNL     1      -3.432   4.536  -0.844  1.00  0.00           H  
HETATM  110  H56 UNL     1      -4.744   1.132  -1.475  1.00  0.00           H  
HETATM  111  H57 UNL     1      -6.147   0.231  -1.317  1.00  0.00           H  
HETATM  112  H58 UNL     1      -7.761  -1.624  -1.018  1.00  0.00           H  
HETATM  113  H59 UNL     1      -7.462  -2.657   0.402  1.00  0.00           H  
HETATM  114  H60 UNL     1      -8.907  -1.531   1.823  1.00  0.00           H  
HETATM  115  H61 UNL     1     -10.704  -0.890   0.516  1.00  0.00           H  
HETATM  116  H62 UNL     1      -7.900   0.580   1.940  1.00  0.00           H  
HETATM  117  H63 UNL     1     -10.299   1.108   0.421  1.00  0.00           H  
HETATM  118  H64 UNL     1      -7.680   2.082  -0.165  1.00  0.00           H  
HETATM  119  H65 UNL     1      -8.928   1.357  -1.688  1.00  0.00           H  
HETATM  120  H66 UNL     1       0.154   0.990  -1.616  1.00  0.00           H  
HETATM  121  H67 UNL     1      -0.037   1.539   0.081  1.00  0.00           H  
HETATM  122  H68 UNL     1       1.540  -0.927   1.995  1.00  0.00           H  
HETATM  123  H69 UNL     1      -0.131  -1.077   1.552  1.00  0.00           H  
HETATM  124  H70 UNL     1       0.450   0.554   1.859  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    9   10
CONECT    8   66   67   68
CONECT    9   69
CONECT   10   11   15   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   15   53
CONECT   14   75   76   77
CONECT   15   16   78
CONECT   16   17   18   79
CONECT   17   80
CONECT   18   19   81   82
CONECT   19   20   53   83
CONECT   20   21   22   29
CONECT   21   84   85   86
CONECT   22   23   87   88
CONECT   23   24   89   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   28   29
CONECT   27   93   94   95
CONECT   28   96   97   98
CONECT   29   30   99
CONECT   30   31   52  100
CONECT   31   32
CONECT   32   33   41  101
CONECT   33   34
CONECT   34   35   37  102
CONECT   35   36  103  104
CONECT   36  105
CONECT   37   38   39  106
CONECT   38  107
CONECT   39   40   41  108
CONECT   40  109
CONECT   41   42  110
CONECT   42   43
CONECT   43   44   50  111
CONECT   44   45
CONECT   45   46  112  113
CONECT   46   47   48  114
CONECT   47  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53   54
CONECT   54  122  123  124
END

HMDB0035362
     RDKit          3D
Notoginsenoside R2
124129  0  0  0  0  0  0  0  0999 V2000
   10.0079    1.1867    3.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -0.0708    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472   -1.3109    2.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897   -0.1363    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0215    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.5461    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.7331    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.4751   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    1.5169   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.4511    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.7790    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.4256    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.6180    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.6314   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -0.2539    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.9511   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.1382   -2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.9274   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.5126   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.7411   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.3372   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -3.2811   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -3.7130   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.2184   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -4.3118   -2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -2.2746   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.5774   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.0307   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.1975   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -0.1152   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.8952   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    1.3981   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    2.6543    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    3.1592    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    2.3615    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    2.1756    3.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    3.5169    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    2.8246    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    3.0880   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    3.7178   -1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.5528   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.0774    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.3074   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259   -0.9231    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -1.6098    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7576   -1.0352    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8865   -1.1929    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182    0.4614    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7058    1.1542    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.9879   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564    0.6115   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.6556   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2244   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4063    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797    1.9677    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867    1.0340    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    1.4165    4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613   -1.9553    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361   -1.0999    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521   -1.9242    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603   -1.1093    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    1.8761    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.8226    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    1.8450    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    2.5534    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.3827    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -0.2845   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.6213   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.4752   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.0129    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    2.1113    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.5949    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    2.3587    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.8643    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    2.2368   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.3236   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    2.4132   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0594    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.5878   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.6985   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.8835   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.2002   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -2.2830   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.3452   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1894   -2.1231   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -3.7905   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.6337   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -4.8195   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.3636   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4839   -5.1322   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.7579   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -2.2750   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -1.2947   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.8560    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -2.9331    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -4.1410   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7110    1.3832    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.2183    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.6026    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    3.3741    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138    3.3073   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    4.5356   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.1316   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.2309   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.6243   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -2.6569    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072   -1.5311    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7041   -0.8898    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9002    0.5798    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987    1.1076    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6801    2.0824   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9278    1.3570   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.9903   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.5392    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.9268    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.0775    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.5545    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₃

Average Molecular Weight

770.9867

Monoisotopic Molecular Weight

770.481642326

IUPAC Name

2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

80418-25-3

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3

InChI Key

FNIRVWPHRMMRQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
20-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035362)

Source

Endogenous

Endogenous (HMDB: HMDB0035362)

Plant

Plant (HMDB: HMDB0035362)

Animal

Animal (HMDB: HMDB0035362)

Exogenous

Food

Food (HMDB: HMDB0035362)

Tea

Exogenous (HMDB: HMDB0035362)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035362)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035362)

Lipid metabolism pathway (HMDB: HMDB0035362)

Cellular process

Cell signaling (HMDB: HMDB0035362)

Biochemical process

Lipid transport (HMDB: HMDB0035362)

Role

Biological role

Energy source (HMDB: HMDB0035362)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035362)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.69 m³·mol⁻¹	ChemAxon
Polarizability	85.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	272.466	31661259
DarkChem	[M-H]-	256.412	31661259
DeepCCS	[M-2H]-	296.415	30932474
DeepCCS	[M+Na]+	270.844	30932474
AllCCS	[M+H]+	267.8	32859911
AllCCS	[M+H-H2O]+	267.5	32859911
AllCCS	[M+NH4]+	268.0	32859911
AllCCS	[M+Na]+	268.0	32859911
AllCCS	[M-H]-	239.0	32859911
AllCCS	[M+Na-2H]-	244.9	32859911
AllCCS	[M+HCOO]-	251.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Notoginsenoside R2	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	3610.4	Standard polar	33892256
Notoginsenoside R2	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	4869.0	Standard non polar	33892256
Notoginsenoside R2	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	5673.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Notoginsenoside R2 GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 10V, Positive-QTOF	splash10-0zmr-0100806900-8da31f6b3dbfb3f06565	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 20V, Positive-QTOF	splash10-0adi-0100905100-e69658917d59f9e8c0ee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 40V, Positive-QTOF	splash10-05di-2300902000-32253d4f8fe0239f94bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 10V, Negative-QTOF	splash10-014i-1410709800-db88b0b207c0cd53479a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 20V, Negative-QTOF	splash10-0ars-1700905100-1705e6489a0a10c2bb52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 40V, Negative-QTOF	splash10-056u-7400900000-206e8510f278ece5b2d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 10V, Negative-QTOF	splash10-014i-0000001900-1c3dcae925850e206e8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 20V, Negative-QTOF	splash10-014j-4200009400-8dba06df4d8831f12e15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 40V, Negative-QTOF	splash10-0a4l-9100016000-b9b62941e3c769425897	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 10V, Positive-QTOF	splash10-0fe0-0100003900-5a513f59e91d5c94179e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 20V, Positive-QTOF	splash10-0229-5900126500-00d46dac5d18151f418d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Notoginsenoside R2 40V, Positive-QTOF	splash10-014i-9100001000-96afc1e487af9ca67deb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014035

KNApSAcK ID

C00030856

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14189387

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Notoginsenoside R2 (HMDB0035362)

MOL for HMDB0035362 (Notoginsenoside R2)

3D MOL for HMDB0035362 (Notoginsenoside R2)

3D SDF for HMDB0035362 (Notoginsenoside R2)

3D-SDF for HMDB0035362 (Notoginsenoside R2)

PDB for HMDB0035362 (Notoginsenoside R2)

3D PDB for HMDB0035362 (Notoginsenoside R2)

SMILES for HMDB0035362 (Notoginsenoside R2)

INCHI for HMDB0035362 (Notoginsenoside R2)

Structure for HMDB0035362 (Notoginsenoside R2)

3D Structure for HMDB0035362 (Notoginsenoside R2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra