Hmdb loader

Showing metabocard for Notoginsenoside I (HMDB0031371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:41 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031371
Secondary Accession Numbers
  • HMDB31371
Metabolite Identification
Common NameNotoginsenoside I
DescriptionNotoginsenoside I 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 I.
Structure
Data?1563862116
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031371 (Notoginsenoside I)


  Mrv0541 05061305552D          

 76 83  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0031371 (Notoginsenoside I)

HMDB0031371
     RDKit          3D
Notoginsenoside I
168175  0  0  0  0  0  0  0  0999 V2000
   -8.6752   -2.5491   -2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -1.5566   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958   -1.2675   -4.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591   -0.9162   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.0672   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.2549   -2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.2768   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.1789   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -1.1382   -0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0659    1.0606   -2.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031371 (Notoginsenoside I)


  Mrv0541 05061305552D          

 76 83  0  0  0  0            999 V2000
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    2.5517   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031371

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-56)71-47/h10,25-49,55-68H,9,11-23H2,1-8H3

> <INCHI_KEY>
LGUXGTQKNVOCIU-UHFFFAOYSA-N

> <FORMULA>
C54H92O22

> <MOLECULAR_WEIGHT>
1093.2951

> <EXACT_MASS>
1092.608024628

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
117.39853753027668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.24263998066666642

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18513442607477

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7516059589385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719488306

> <JCHEM_POLAR_SURFACE_AREA>
357.0600000000001

> <JCHEM_REFRACTIVITY>
265.29660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031371 (Notoginsenoside I)

HMDB0031371
     RDKit          3D
Notoginsenoside I
168175  0  0  0  0  0  0  0  0999 V2000
   -8.6752   -2.5491   -2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -1.5566   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5958   -1.2675   -4.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591   -0.9162   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.0672   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.2549   -2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.2768   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.1789   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -1.1382   -0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.1533    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -0.7775    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3814   -1.5876    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163   -1.1554    2.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7105    0.1068    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    0.3500    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1340    1.3261    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5832    2.6027    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8414    3.5959    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9870    3.3303   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0820    2.7144    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6063    3.8771    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7987    1.5210    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9156    1.9920    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9551    0.7322    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7931    1.4640    3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -3.0667    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465   -3.6943    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -3.4398    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076   -3.8341    3.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -2.4776    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -2.2565    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -0.5106   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.7498   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -1.3701   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.0764   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0710   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.5755   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.6786    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.5495    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    1.4479   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0347    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    2.0336    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.3288    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.7824    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.1003    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -0.5181    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -0.5068    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -1.6770    3.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -1.8133    4.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759   -3.0730    3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   -3.1772    4.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   -0.6749    4.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590   -1.1571    4.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    0.2884    3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990    1.5739    3.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770   -0.0491    1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.8642    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4013   -0.1813   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7906   -0.1684    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5350    0.6055   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612    2.0498   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    2.5001    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5180    0.0509   -1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659    1.0606   -2.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545   -1.1157   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   -2.2328   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -0.8563   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092    0.0147   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.6706   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.3612   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    1.8302   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.1873   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.8503   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.1856   -2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    0.8707   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    2.0697   -2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9775   -2.3532   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192   -3.6040   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5841   -2.4450   -3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9814   -0.2435   -4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931   -1.4166   -5.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2637   -1.9708   -5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.1847   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    1.0636   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    0.1602   -3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.5321   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -1.2717   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    1.8993   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    1.3133   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    1.3830    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.3950    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0907   -1.4069    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478   -1.1878    3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0289   -1.8713    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8200   -0.6098    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4105    2.9049    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1669    4.6198    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726    3.4954    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6758    3.9220   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3767    3.8090    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2061    0.9129    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7644    1.7254    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7736   -0.7544   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    1.5662   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.0679    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.3727    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2882    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.6016    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.5479   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    2.7430    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    1.5800    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.7959    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1191    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.4955    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.9480    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -1.7870    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    0.9390    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.2646    3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285   -2.0340    5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374   -2.9833    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -3.9658    3.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.5875    4.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605   -0.1039    5.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984   -0.5781    5.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182    0.3654    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    1.5703    4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890    0.9367    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.8634   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    0.5350   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026    2.3139   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488    2.6501   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1362    3.4769    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5197   -0.2736   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    1.7639   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -1.2980   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464   -2.1653   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185   -1.7750   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    0.1827   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.1650   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -0.8883   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    0.0848   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    2.4419   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.4773   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.5359    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.3323   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.7778   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.2233   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.2617   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.8722   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    2.5653   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    2.7859   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.7884   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031371 (Notoginsenoside I)

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      10.842   4.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.200   4.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.922  -3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.034   1.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   1.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.837   2.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.195   1.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.232  -1.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.452   6.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.576  -0.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.521  -0.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.626   3.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.806  -1.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.459   4.889   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.060   0.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.694  -0.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.595  -3.220   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.943   5.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.537   1.450   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.484   1.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.169  -3.801   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.950   3.983   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.700   2.451   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.021   1.721   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.953  -2.855   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.473   2.534   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.126   1.871   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.029   0.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.164  -1.330   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.989   2.263   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.337   0.345   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.552  -0.905   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.448  -2.059   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.968   5.795   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      23.100  -1.718   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.811  -4.165   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.420   6.608   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.530   2.627   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.943   2.086   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.958  -5.326   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.434   4.254   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.489   3.977   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.498   3.169   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.527  -3.436   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.481   1.357   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.342   2.816   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.948  -0.385   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.590  -0.749   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.982   3.440   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      20.068  -1.176   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.121  -0.600   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.513   0.815   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.763  -0.235   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   50                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   10   16                                                       
CONECT   10    9   24                                                       
CONECT   11   12   25                                                       
CONECT   12   11   32                                                       
CONECT   13   18   26                                                       
CONECT   14   19   31                                                       
CONECT   15   17   33                                                       
CONECT   16    9   54                                                       
CONECT   17   15   51                                                       
CONECT   18   13   52                                                       
CONECT   19   14   53                                                       
CONECT   20   27   55                                                       
CONECT   21   28   56                                                       
CONECT   22   29   57                                                       
CONECT   23   30   69                                                       
CONECT   24    1    2   10                                                  
CONECT   25   11   26   52                                                  
CONECT   26   13   25   54                                                  
CONECT   27   20   34   70                                                  
CONECT   28   21   35   71                                                  
CONECT   29   22   36   72                                                  
CONECT   30   23   37   73                                                  
CONECT   31   14   50   51                                                  
CONECT   32   12   51   53                                                  
CONECT   33   15   50   74                                                  
CONECT   34   27   38   58                                                  
CONECT   35   28   39   59                                                  
CONECT   36   29   41   60                                                  
CONECT   37   30   40   61                                                  
CONECT   38   34   42   62                                                  
CONECT   39   35   43   63                                                  
CONECT   40   37   44   64                                                  
CONECT   41   36   45   65                                                  
CONECT   42   38   46   66                                                  
CONECT   43   39   47   67                                                  
CONECT   44   40   48   68                                                  
CONECT   45   41   49   75                                                  
CONECT   46   42   69   70                                                  
CONECT   47   43   71   75                                                  
CONECT   48   44   73   76                                                  
CONECT   49   45   72   74                                                  
CONECT   50    3    4   31   33                                             
CONECT   51    5   17   31   32                                             
CONECT   52    6   18   25   53                                             
CONECT   53    7   19   32   52                                             
CONECT   54    8   16   26   76                                             
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68   44                                                            
CONECT   69   23   46                                                       
CONECT   70   27   46                                                       
CONECT   71   28   47                                                       
CONECT   72   29   49                                                       
CONECT   73   30   48                                                       
CONECT   74   33   49                                                       
CONECT   75   45   47                                                       
CONECT   76   48   54                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0031371 (Notoginsenoside I)

COMPND    HMDB0031371
HETATM    1  C1  UNL     1      -8.675  -2.549  -2.777  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.675  -1.557  -3.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.596  -1.267  -4.700  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.859  -0.916  -2.371  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.870   0.067  -2.889  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.440  -0.255  -2.579  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.178  -0.277  -1.095  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.519   1.179  -0.662  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.050  -1.138  -0.511  1.00  0.00           O  
HETATM   10  C9  UNL     1      -5.130  -1.153   0.877  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.341  -0.778   1.371  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.381  -1.588   1.494  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.216  -1.155   2.709  1.00  0.00           C  
HETATM   14  O3  UNL     1      -8.711   0.107   2.593  1.00  0.00           O  
HETATM   15  C12 UNL     1      -9.614   0.350   1.580  1.00  0.00           C  
HETATM   16  O4  UNL     1      -9.134   1.326   0.757  1.00  0.00           O  
HETATM   17  C13 UNL     1      -9.583   2.603   0.937  1.00  0.00           C  
HETATM   18  C14 UNL     1      -8.841   3.596   0.053  1.00  0.00           C  
HETATM   19  O5  UNL     1      -8.987   3.330  -1.292  1.00  0.00           O  
HETATM   20  C15 UNL     1     -11.082   2.714   0.665  1.00  0.00           C  
HETATM   21  O6  UNL     1     -11.606   3.877   1.166  1.00  0.00           O  
HETATM   22  C16 UNL     1     -11.799   1.521   1.229  1.00  0.00           C  
HETATM   23  O7  UNL     1     -12.916   1.992   1.949  1.00  0.00           O  
HETATM   24  C17 UNL     1     -10.955   0.732   2.175  1.00  0.00           C  
HETATM   25  O8  UNL     1     -10.793   1.464   3.354  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.150  -3.067   1.504  1.00  0.00           C  
HETATM   27  O9  UNL     1      -7.647  -3.694   0.351  1.00  0.00           O  
HETATM   28  C19 UNL     1      -5.749  -3.440   1.820  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.608  -3.834   3.176  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.702  -2.478   1.381  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.897  -2.257   2.542  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.763  -0.511  -0.741  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.095  -1.750  -1.269  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.594  -1.370  -1.380  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.616   0.076  -1.757  1.00  0.00           C  
HETATM   36  C25 UNL     1      -1.072   0.071  -3.226  1.00  0.00           C  
HETATM   37  C26 UNL     1      -1.757   0.575  -0.889  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.153   0.679   0.523  1.00  0.00           C  
HETATM   39  C28 UNL     1       0.010   1.550   0.668  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.048   1.448  -0.394  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.364   1.035   0.222  1.00  0.00           C  
HETATM   42  C31 UNL     1       2.579   2.034   1.366  1.00  0.00           C  
HETATM   43  C32 UNL     1       2.434  -0.329   0.777  1.00  0.00           C  
HETATM   44  C33 UNL     1       3.733  -0.782   1.290  1.00  0.00           C  
HETATM   45  C34 UNL     1       4.944   0.100   0.989  1.00  0.00           C  
HETATM   46  O12 UNL     1       6.002  -0.518   1.396  1.00  0.00           O  
HETATM   47  C35 UNL     1       6.828  -0.507   2.381  1.00  0.00           C  
HETATM   48  O13 UNL     1       7.003  -1.677   3.078  1.00  0.00           O  
HETATM   49  C36 UNL     1       7.938  -1.813   4.020  1.00  0.00           C  
HETATM   50  C37 UNL     1       8.776  -3.073   3.772  1.00  0.00           C  
HETATM   51  O14 UNL     1       9.704  -3.177   4.794  1.00  0.00           O  
HETATM   52  C38 UNL     1       8.867  -0.675   4.269  1.00  0.00           C  
HETATM   53  O15 UNL     1      10.159  -1.157   4.606  1.00  0.00           O  
HETATM   54  C39 UNL     1       9.054   0.288   3.159  1.00  0.00           C  
HETATM   55  O16 UNL     1       8.699   1.574   3.644  1.00  0.00           O  
HETATM   56  C40 UNL     1       8.177  -0.049   1.934  1.00  0.00           C  
HETATM   57  O17 UNL     1       8.874  -0.864   1.064  1.00  0.00           O  
HETATM   58  C41 UNL     1       9.401  -0.181  -0.028  1.00  0.00           C  
HETATM   59  O18 UNL     1      10.791  -0.168   0.282  1.00  0.00           O  
HETATM   60  C42 UNL     1      11.535   0.606  -0.560  1.00  0.00           C  
HETATM   61  C43 UNL     1      11.161   2.050  -0.522  1.00  0.00           C  
HETATM   62  O19 UNL     1      11.319   2.500   0.801  1.00  0.00           O  
HETATM   63  C44 UNL     1      11.518   0.051  -1.978  1.00  0.00           C  
HETATM   64  O20 UNL     1      11.066   1.061  -2.813  1.00  0.00           O  
HETATM   65  C45 UNL     1      10.555  -1.116  -2.055  1.00  0.00           C  
HETATM   66  O21 UNL     1      11.223  -2.233  -1.563  1.00  0.00           O  
HETATM   67  C46 UNL     1       9.253  -0.856  -1.345  1.00  0.00           C  
HETATM   68  O22 UNL     1       8.509   0.015  -2.182  1.00  0.00           O  
HETATM   69  C47 UNL     1       4.826   0.671  -0.369  1.00  0.00           C  
HETATM   70  C48 UNL     1       5.408  -0.361  -1.334  1.00  0.00           C  
HETATM   71  C49 UNL     1       5.842   1.830  -0.435  1.00  0.00           C  
HETATM   72  C50 UNL     1       3.501   1.187  -0.786  1.00  0.00           C  
HETATM   73  C51 UNL     1       3.086   0.850  -2.173  1.00  0.00           C  
HETATM   74  C52 UNL     1       1.761   0.186  -2.381  1.00  0.00           C  
HETATM   75  C53 UNL     1       0.620   0.871  -1.674  1.00  0.00           C  
HETATM   76  C54 UNL     1       0.334   2.070  -2.641  1.00  0.00           C  
HETATM   77  H1  UNL     1      -8.977  -2.353  -1.726  1.00  0.00           H  
HETATM   78  H2  UNL     1      -8.319  -3.604  -2.924  1.00  0.00           H  
HETATM   79  H3  UNL     1      -9.584  -2.445  -3.412  1.00  0.00           H  
HETATM   80  H4  UNL     1      -7.981  -0.244  -4.935  1.00  0.00           H  
HETATM   81  H5  UNL     1      -6.593  -1.417  -5.143  1.00  0.00           H  
HETATM   82  H6  UNL     1      -8.264  -1.971  -5.275  1.00  0.00           H  
HETATM   83  H7  UNL     1      -7.024  -1.185  -1.357  1.00  0.00           H  
HETATM   84  H8  UNL     1      -6.188   1.064  -2.496  1.00  0.00           H  
HETATM   85  H9  UNL     1      -6.039   0.160  -3.995  1.00  0.00           H  
HETATM   86  H10 UNL     1      -3.848   0.532  -3.099  1.00  0.00           H  
HETATM   87  H11 UNL     1      -4.230  -1.272  -2.965  1.00  0.00           H  
HETATM   88  H12 UNL     1      -4.133   1.899  -1.403  1.00  0.00           H  
HETATM   89  H13 UNL     1      -5.613   1.313  -0.599  1.00  0.00           H  
HETATM   90  H14 UNL     1      -4.146   1.383   0.357  1.00  0.00           H  
HETATM   91  H15 UNL     1      -4.367  -0.395   1.296  1.00  0.00           H  
HETATM   92  H16 UNL     1      -8.091  -1.407   0.632  1.00  0.00           H  
HETATM   93  H17 UNL     1      -7.548  -1.188   3.592  1.00  0.00           H  
HETATM   94  H18 UNL     1      -9.029  -1.871   2.900  1.00  0.00           H  
HETATM   95  H19 UNL     1      -9.820  -0.610   1.015  1.00  0.00           H  
HETATM   96  H20 UNL     1      -9.410   2.905   1.985  1.00  0.00           H  
HETATM   97  H21 UNL     1      -9.167   4.620   0.239  1.00  0.00           H  
HETATM   98  H22 UNL     1      -7.773   3.495   0.301  1.00  0.00           H  
HETATM   99  H23 UNL     1      -9.676   3.922  -1.700  1.00  0.00           H  
HETATM  100  H24 UNL     1     -11.217   2.717  -0.433  1.00  0.00           H  
HETATM  101  H25 UNL     1     -12.377   3.809   1.747  1.00  0.00           H  
HETATM  102  H26 UNL     1     -12.206   0.913   0.411  1.00  0.00           H  
HETATM  103  H27 UNL     1     -13.764   1.725   1.553  1.00  0.00           H  
HETATM  104  H28 UNL     1     -11.523  -0.203   2.437  1.00  0.00           H  
HETATM  105  H29 UNL     1     -11.669   1.747   3.705  1.00  0.00           H  
HETATM  106  H30 UNL     1      -7.787  -3.492   2.336  1.00  0.00           H  
HETATM  107  H31 UNL     1      -6.963  -4.363   0.086  1.00  0.00           H  
HETATM  108  H32 UNL     1      -5.556  -4.410   1.266  1.00  0.00           H  
HETATM  109  H33 UNL     1      -6.407  -3.498   3.646  1.00  0.00           H  
HETATM  110  H34 UNL     1      -4.044  -2.935   0.591  1.00  0.00           H  
HETATM  111  H35 UNL     1      -4.528  -1.874   3.206  1.00  0.00           H  
HETATM  112  H36 UNL     1      -2.873  -0.805   0.374  1.00  0.00           H  
HETATM  113  H37 UNL     1      -2.499  -2.144  -2.198  1.00  0.00           H  
HETATM  114  H38 UNL     1      -2.064  -2.611  -0.576  1.00  0.00           H  
HETATM  115  H39 UNL     1      -0.088  -1.616  -0.450  1.00  0.00           H  
HETATM  116  H40 UNL     1      -0.254  -2.037  -2.236  1.00  0.00           H  
HETATM  117  H41 UNL     1      -0.248  -0.112  -3.927  1.00  0.00           H  
HETATM  118  H42 UNL     1      -1.553   1.030  -3.493  1.00  0.00           H  
HETATM  119  H43 UNL     1      -1.774  -0.754  -3.448  1.00  0.00           H  
HETATM  120  H44 UNL     1      -2.119   1.566  -1.137  1.00  0.00           H  
HETATM  121  H45 UNL     1      -1.966   1.068   1.172  1.00  0.00           H  
HETATM  122  H46 UNL     1      -1.010  -0.373   0.867  1.00  0.00           H  
HETATM  123  H47 UNL     1       0.428   1.288   1.693  1.00  0.00           H  
HETATM  124  H48 UNL     1      -0.369   2.602   0.853  1.00  0.00           H  
HETATM  125  H49 UNL     1       1.300   2.548  -0.608  1.00  0.00           H  
HETATM  126  H50 UNL     1       3.428   2.743   1.123  1.00  0.00           H  
HETATM  127  H51 UNL     1       2.610   1.580   2.342  1.00  0.00           H  
HETATM  128  H52 UNL     1       1.743   2.796   1.430  1.00  0.00           H  
HETATM  129  H53 UNL     1       2.098  -1.119   0.040  1.00  0.00           H  
HETATM  130  H54 UNL     1       1.696  -0.495   1.629  1.00  0.00           H  
HETATM  131  H55 UNL     1       3.746  -0.948   2.411  1.00  0.00           H  
HETATM  132  H56 UNL     1       4.024  -1.787   0.880  1.00  0.00           H  
HETATM  133  H57 UNL     1       4.813   0.939   1.706  1.00  0.00           H  
HETATM  134  H58 UNL     1       6.584   0.265   3.201  1.00  0.00           H  
HETATM  135  H59 UNL     1       7.428  -2.034   5.002  1.00  0.00           H  
HETATM  136  H60 UNL     1       9.337  -2.983   2.814  1.00  0.00           H  
HETATM  137  H61 UNL     1       8.144  -3.966   3.700  1.00  0.00           H  
HETATM  138  H62 UNL     1      10.555  -3.587   4.492  1.00  0.00           H  
HETATM  139  H63 UNL     1       8.561  -0.104   5.195  1.00  0.00           H  
HETATM  140  H64 UNL     1      10.598  -0.578   5.245  1.00  0.00           H  
HETATM  141  H65 UNL     1      10.118   0.365   2.882  1.00  0.00           H  
HETATM  142  H66 UNL     1       8.712   1.570   4.634  1.00  0.00           H  
HETATM  143  H67 UNL     1       8.089   0.937   1.447  1.00  0.00           H  
HETATM  144  H68 UNL     1       9.146   0.863  -0.086  1.00  0.00           H  
HETATM  145  H69 UNL     1      12.605   0.535  -0.222  1.00  0.00           H  
HETATM  146  H70 UNL     1      10.203   2.314  -0.948  1.00  0.00           H  
HETATM  147  H71 UNL     1      11.949   2.650  -1.090  1.00  0.00           H  
HETATM  148  H72 UNL     1      11.136   3.477   0.826  1.00  0.00           H  
HETATM  149  H73 UNL     1      12.520  -0.274  -2.319  1.00  0.00           H  
HETATM  150  H74 UNL     1      11.729   1.764  -3.005  1.00  0.00           H  
HETATM  151  H75 UNL     1      10.402  -1.298  -3.148  1.00  0.00           H  
HETATM  152  H76 UNL     1      11.546  -2.165  -0.653  1.00  0.00           H  
HETATM  153  H77 UNL     1       8.618  -1.775  -1.301  1.00  0.00           H  
HETATM  154  H78 UNL     1       8.931   0.183  -3.038  1.00  0.00           H  
HETATM  155  H79 UNL     1       4.736  -1.165  -1.602  1.00  0.00           H  
HETATM  156  H80 UNL     1       6.258  -0.888  -0.795  1.00  0.00           H  
HETATM  157  H81 UNL     1       5.771   0.085  -2.277  1.00  0.00           H  
HETATM  158  H82 UNL     1       5.636   2.442  -1.363  1.00  0.00           H  
HETATM  159  H83 UNL     1       6.873   1.477  -0.536  1.00  0.00           H  
HETATM  160  H84 UNL     1       5.708   2.536   0.404  1.00  0.00           H  
HETATM  161  H85 UNL     1       3.604   2.332  -0.791  1.00  0.00           H  
HETATM  162  H86 UNL     1       3.045   1.778  -2.831  1.00  0.00           H  
HETATM  163  H87 UNL     1       3.820   0.223  -2.742  1.00  0.00           H  
HETATM  164  H88 UNL     1       1.640   0.262  -3.518  1.00  0.00           H  
HETATM  165  H89 UNL     1       1.676  -0.872  -2.205  1.00  0.00           H  
HETATM  166  H90 UNL     1      -0.602   2.565  -2.345  1.00  0.00           H  
HETATM  167  H91 UNL     1       1.157   2.786  -2.430  1.00  0.00           H  
HETATM  168  H92 UNL     1       0.414   1.788  -3.683  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4    4
CONECT    3   80   81   82
CONECT    4    5   83
CONECT    5    6   84   85
CONECT    6    7   86   87
CONECT    7    8    9   32
CONECT    8   88   89   90
CONECT    9   10
CONECT   10   11   30   91
CONECT   11   12
CONECT   12   13   26   92
CONECT   13   14   93   94
CONECT   14   15
CONECT   15   16   24   95
CONECT   16   17
CONECT   17   18   20   96
CONECT   18   19   97   98
CONECT   19   99
CONECT   20   21   22  100
CONECT   21  101
CONECT   22   23   24  102
CONECT   23  103
CONECT   24   25  104
CONECT   25  105
CONECT   26   27   28  106
CONECT   27  107
CONECT   28   29   30  108
CONECT   29  109
CONECT   30   31  110
CONECT   31  111
CONECT   32   33   37  112
CONECT   33   34  113  114
CONECT   34   35  115  116
CONECT   35   36   37   75
CONECT   36  117  118  119
CONECT   37   38  120
CONECT   38   39  121  122
CONECT   39   40  123  124
CONECT   40   41   75  125
CONECT   41   42   43   72
CONECT   42  126  127  128
CONECT   43   44  129  130
CONECT   44   45  131  132
CONECT   45   46   69  133
CONECT   46   47
CONECT   47   48   56  134
CONECT   48   49
CONECT   49   50   52  135
CONECT   50   51  136  137
CONECT   51  138
CONECT   52   53   54  139
CONECT   53  140
CONECT   54   55   56  141
CONECT   55  142
CONECT   56   57  143
CONECT   57   58
CONECT   58   59   67  144
CONECT   59   60
CONECT   60   61   63  145
CONECT   61   62  146  147
CONECT   62  148
CONECT   63   64   65  149
CONECT   64  150
CONECT   65   66   67  151
CONECT   66  152
CONECT   67   68  153
CONECT   68  154
CONECT   69   70   71   72
CONECT   70  155  156  157
CONECT   71  158  159  160
CONECT   72   73  161
CONECT   73   74  162  163
CONECT   74   75  164  165
CONECT   75   76
CONECT   76  166  167  168
END
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SMILES for HMDB0031371 (Notoginsenoside I)

CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
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INCHI for HMDB0031371 (Notoginsenoside I)

InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-56)71-47/h10,25-49,55-68H,9,11-23H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Notoginsenoside IHMDB
Chemical FormulaC54H92O22
Average Molecular Weight1093.2951
Monoisotopic Molecular Weight1092.608024628
IUPAC Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry Number193977-08-1
SMILES
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-56)71-47/h10,25-49,55-68H,9,11-23H2,1-8H3
InChI KeyLGUXGTQKNVOCIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point209 - 211 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP0.24ALOGPS
logP-0.24ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area357.06 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity265.3 m³·mol⁻¹ChemAxon
Polarizability117.4 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-349.41630932474
DeepCCS[M+Na]+323.43630932474
AllCCS[M+H]+333.632859911
AllCCS[M+H-H2O]+333.832859911
AllCCS[M+NH4]+333.432859911
AllCCS[M+Na]+333.332859911
AllCCS[M-H]-268.632859911
AllCCS[M+Na-2H]-275.332859911
AllCCS[M+HCOO]-282.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.21 minutes32390414
Predicted by Siyang on May 30, 202216.3229 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.81 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid261.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3766.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid154.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid194.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid213.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid519.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid759.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)716.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1141.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid648.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1547.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid472.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate300.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA389.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 10V, Positive-QTOFsplash10-0v00-4000211904-a5c2ed31b9a325ea59342015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 20V, Positive-QTOFsplash10-11ou-1100514903-1084c9f561a17ee7e11f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 40V, Positive-QTOFsplash10-0mi6-3401916501-d3a6b753e67b9433ee212015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 10V, Negative-QTOFsplash10-02kd-9410002604-13e50dd793c8ca1a51f32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 20V, Negative-QTOFsplash10-00or-7901230803-cd415e51dfe359c38fe92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 40V, Negative-QTOFsplash10-00ou-3921406501-bbaa7818221a681996132015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 10V, Negative-QTOFsplash10-0006-9000000002-5ae22eec2e3235511f772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 20V, Negative-QTOFsplash10-0arc-9000000003-692b45fb0ffb68ce33872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 40V, Negative-QTOFsplash10-0a4i-9000000114-aaef50db453d685bae3b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 10V, Positive-QTOFsplash10-0zgi-2000212900-aa1273204250d0de1ca62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 20V, Positive-QTOFsplash10-0a4i-6701913500-25b0d663ffbb63d323382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside I 40V, Positive-QTOFsplash10-0f92-9701211400-adb0e68e0e8cd5e9fb512021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB003438
KNApSAcK IDC00030847
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85043960
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.